LOTUS: Natural Products Online

Q104375849

[object Object]

Name	4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one
Wikidata	Q104375849
Mol. formula	C14H20O8
CAS registry number	-
Mol. weight	316.3044

Representations

Temporary LOTUS id	LTS0118163
Name	4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one
Canonical SMILES	O=C1C=CC(O)(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
2D SMILES	O=C1C=CC(O)(CCOC2OC(CO)C(O)C(O)C2O)C=C1
IUPAC name	4-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one
InChI	InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey	VTVARPTUBCBNJX-UJPOAAIJSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=CCC=CC1

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Bignoniaceae	Tecoma	Tecoma capensis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Oleaceae	Forsythia	Forsythia koreana
Eukaryota	Viridiplantae	Streptophyta	Oleaceae	Abeliophyllum	Abeliophyllum distichum
Eukaryota	Viridiplantae	Streptophyta	Oleaceae	Forsythia	Forsythia viridissima
Eukaryota	Viridiplantae	Streptophyta	Oleaceae	Forsythia	Forsythia suspensa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Forsythia	Forsythia viridissima
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Forsythia	Forsythia koreana
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Abeliophyllum	Abeliophyllum distichum
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Forsythia	Forsythia suspensa

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Oleaceae	Abeliophyllum	Abeliophyllum distichum
Plantae	Tracheophyta	Oleaceae	Forsythia	Forsythia suspensa
Plantae	Tracheophyta	Oleaceae	Forsythia	Forsythia viridissima
Plantae	Tracheophyta	Oleaceae	Forsythia	Forsythia koreana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Olea	Olea europaea

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Tetrachondraceae	Polypremum	Polypremum procumbens
Plantae	Tracheophyta	Tetrachondraceae	Tetrachondra	Tetrachondra hamiltonii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Tetrachondraceae	Tetrachondra	Tetrachondra hamiltonii
Eukaryota	Archaeplastida	Streptophyta	Tetrachondraceae	Polypremum	Polypremum procumbens

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Tetrachondraceae	Polypremum	Polypremum procumbens
Eukaryota	Viridiplantae	Streptophyta	Tetrachondraceae	Tetrachondra	Tetrachondra hamiltonii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Tetrachondraceae	Polypremum	Polypremum procumbens
Plantae	Tracheophyta	Tetrachondraceae	Tetrachondra	Tetrachondra hamiltonii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Parahancornia	Parahancornia fasciculata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Abeliophyllum	Abeliophyllum distichum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Olea	Olea europaea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Olea	Olea europaea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Millingtonia	Millingtonia hortensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Cicadellidae	Digitalis	Digitalis lanata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Forsythia	Forsythia suspensa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Oleaceae	Forsythia	Forsythia europaea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pentaphylacaceae	Eurya	Eurya japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Verbenaceae	Phyla	Phyla nodiflora

Chemical ontology

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

Molecular Properties

Total atom number	42
Heavy atom number	22
Bond count	23
Number of carbons	14
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1.64
Alogp	-2.21
Alogp2	4.87
Apol	44.3919
Bpol	26.6541
EccentricConnectivityIndexDescriptor	431
FmfDescriptor	0.6818
Fsp3	0.6429
FragmentComplexityDescriptor	1387.08
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	1149
Xlogp	-1.726
ZagrebIndex	112
TopoPSA	136.68