LOTUS: Natural Products Online

Q105379836

Name	(2r,3r,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Wikidata	Q105379836
Mol. formula	C30H38O15
CAS registry number	-
Mol. weight	638.6149

Representations

Temporary LOTUS id	LTS0138388
Name	(2r,3r,4r,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILES	COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
2D SMILES	COc1cc(C=CC(=O)OC2C(CO)OC(OCCc3ccc(O)c(O)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O
IUPAC name	(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI	InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey	ZMYQRHSOVRDQDL-CPPDSBOHSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccccc1.c1ccccc1

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Verbenaceae	Verbena	Verbena brasiliensis

Kingdom	Family	Genus	Species
Plantae	Verbenaceae	Verbena	Verbena brasiliensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Verbenaceae	Verbena	Verbena brasiliensis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Verbenaceae	Verbena	Verbena brasiliensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Verbenaceae	Verbena	Verbena brasiliensis

Ref:

Kingdom	Family	Genus	Species
Plantae	Acanthaceae	Acanthus	Acanthus ebracteatus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Acanthaceae	Acanthus	Acanthus ebracteatus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Acanthaceae	Acanthus	Acanthus ebracteatus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Acanthaceae	Acanthus	Acanthus ebracteatus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Tynanthus	Tynanthus panurensis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Bignoniaceae	Tynanthus	Tynanthus panurensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Bignoniaceae	Tynanthus	Tynanthus panurensis

Ref:

Kingdom	Family	Genus	Species
Plantae	Lamiaceae	Stachys	Stachys macrantha

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Lamiaceae	Betonica	Betonica macrantha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Betonica	Betonica macrantha

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Lamiaceae	Betonica	Betonica macrantha
Plantae	Tracheophyta	Lamiaceae	Betonica	Betonica orientalis
Plantae	Tracheophyta	Lamiaceae	Betonica	Betonica macrantha

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orobanchaceae	Rehmannia	Rehmannia glutinosa

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Orobanchaceae	Rehmannia	Rehmannia glutinosa

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Orobanchaceae	Rehmannia	Rehmannia glutinosa ex

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Marrubium	Marrubium velutinum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Lamiaceae	Marrubium	Marrubium velutinum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Marrubium	Marrubium velutinum

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Plantaginaceae	Penstemon	Penstemon crandallii

Kingdom	Family	Genus	Species
Plantae	Plantaginaceae	Penstemon	Penstemon crandallii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Plantaginaceae	Penstemon	Penstemon crandallii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Penstemon	Penstemon crandallii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Plantaginaceae	Penstemon	Penstemon crandallii

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Scrophulariaceae	Buddleja	Buddleja davidii

Kingdom	Family	Genus	Species
Plantae	Scrophulariaceae	Buddleja	Buddleja davidii

Family	Genus	Species
Scrophulariaceae	Buddleja	Buddleja davidii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Buddleja	Buddleja davidii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Scrophulariaceae	Buddleja	Buddleja davidii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Scrophulariaceae	Buddleja	Buddleja davidii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Sideritis	Sideritis ozturkii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Sideritis	Sideritis ozturkii

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Plantaginaceae	Penstemon	Penstemon centranthifolius

Kingdom	Family	Genus	Species
Plantae	Plantaginaceae	Penstemon	Penstemon centranthifolius

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Penstemon	Penstemon centranthifolius

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Plantaginaceae	Penstemon	Penstemon centranthifolius

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Plantaginaceae	Penstemon	Penstemon centranthifolius

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Marrubium	Marrubium velutinum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Lamiaceae	Marrubium	Marrubium velutinum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Marrubium	Marrubium velutinum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Leonurus	Leonurus persicus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Leonurus	Leonurus persicus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orobanchaceae	Pedicularis	Pedicularis artselaeri

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Orobanchaceae	Pedicularis	Pedicularis artselaeri

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Orobanchaceae	Pedicularis	Pedicularis artselaeri

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Verbenaceae	Lantana	Lantana trifolia

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Fernandoa	Fernandoa adenophylla

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Stachys	Stachys lavandulifolia

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Acanthaceae	Acanthus	Acanthus montanus

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Plantaginaceae	Penstemon	Penstemon linarioides
Plantae	Tracheophyta	Plantaginaceae	Digitalis	Digitalis purpurea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Penstemon	Penstemon linarioides
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Digitalis	Digitalis purpurea

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Plantaginaceae	Digitalis	Digitalis purpurea
Eukaryota	Viridiplantae	Streptophyta	Plantaginaceae	Penstemon	Penstemon linarioides

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Plantaginaceae	Digitalis	Digitalis purpurea
Plantae	Tracheophyta	Plantaginaceae	Penstemon	Penstemon linarioides

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Volkameria	Volkameria inermis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Lamiaceae	Clerodendrum	Clerodendrum inerme
Plantae	Tracheophyta	Lamiaceae	Volkameria	Volkameria inermis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Scutellaria	Scutellaria baicalensis

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Santisukia	Santisukia kerrii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Malvaceae	Firmiana	Firmiana simplex

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Marrubium	Marrubium alysson

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium purpureum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Plantago	Plantago lanceolata

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Plantaginaceae	Plantago	Plantago lacustris
Plantae	Tracheophyta	Plantaginaceae	Plantago	Plantago lanceolata

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Phlomis	Phlomis armeniaca

Ref:

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Phenylethanoids (C6-C2)	Cinnamic acids and derivatives

Molecular Properties

Total atom number	83
Heavy atom number	45
Bond count	48
Number of carbons	30
Minimal number of rings	4
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1.43
Alogp	0.63
Alogp2	0.4
Apol	90.1681
Bpol	53.9959
EccentricConnectivityIndexDescriptor	1404
FmfDescriptor	0.7111
Fsp3	0.5
FragmentComplexityDescriptor	5416.15
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	4
WienerPathNumber	7894
Xlogp	0.156
ZagrebIndex	232
TopoPSA	234.29