LOTUS: Natural Products Online

Q104252763

[object Object]

Name	Asebotin
Wikidata	Q104252763
Mol. formula	C22H26O10
CAS registry number	-
Mol. weight	450.4367

Representations

Temporary LOTUS id	LTS0082948
Name	Asebotin
Canonical SMILES	COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(OC2OC(CO)C(O)C(O)C2O)c1
2D SMILES	COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(OC2OC(CO)C(O)C(O)C2O)c1
IUPAC name	1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
InChI	InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3
InChIKey	PQCIBORQLVRFMR-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc(cc1)CCCc2ccccc2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Guibourtia	Guibourtia tessmannii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Pieris	Pieris japonica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Kalmia	Kalmia latifolia

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ericaceae	Kalmia	Kalmia polifolia
Plantae	Tracheophyta	Ericaceae	Kalmia	Kalmia angustifolia
Plantae	Tracheophyta	Ericaceae	Pieris	Pieris japonica
Plantae	Tracheophyta	Ericaceae	Pieris	Pieris floribunda

Kingdom	Family	Genus	Species
Plantae	Ericaceae	Pieris	Pieris japonica
Plantae	Ericaceae	Kalmia	Kalmia angustifolia
Plantae	Ericaceae	Pieris	Pieris floribunda
Plantae	Ericaceae	Kalmia	Kalmia polifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Pieris	Pieris japonica
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Kalmia	Kalmia angustifolia
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Kalmia	Kalmia polifolia
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Pieris	Pieris floribunda

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ericaceae	Kalmia	Kalmia polifolia
Eukaryota	Viridiplantae	Streptophyta	Ericaceae	Pieris	Pieris japonica
Eukaryota	Viridiplantae	Streptophyta	Ericaceae	Kalmia	Kalmia angustifolia
Eukaryota	Viridiplantae	Streptophyta	Ericaceae	Pieris	Pieris floribunda

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ericaceae	Pieris	Pieris japonica
Plantae	Tracheophyta	Ericaceae	Pieris	Pieris floribunda
Plantae	Tracheophyta	Ericaceae	Kalmia	Kalmia polifolia
Plantae	Tracheophyta	Ericaceae	Kalmia	Kalmia angustifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Saussurea	Saussurea mongolica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Kalmia	Kalmia procumbens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ericaceae	Pieris	Pieris japonica

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Flavonoids	Chalcones

Molecular Properties

Total atom number	58
Heavy atom number	32
Bond count	34
Number of carbons	22
Minimal number of rings	3
Maximal number of rings	3

Molecular Descriptors

NP-likeness score	1.02
Alogp	1
Alogp2	1
Apol	64.0766
Bpol	35.1294
EccentricConnectivityIndexDescriptor	777
FmfDescriptor	0.6875
Fsp3	0.4091
FragmentComplexityDescriptor	2608.1
PetitjeanNumber	0.4667
LipinskiRuleOf5Failures	1
WienerPathNumber	3013
Xlogp	1.417
ZagrebIndex	164
TopoPSA	166.14