LOTUS: Natural Products Online

Q104402135

[object Object]

Name	Sophoracarpan b
Wikidata	Q104402135
Mol. formula	C17H14O6
CAS registry number	-
Mol. weight	314.2901

Representations

Temporary LOTUS id	LTS0269291
Name	Sophoracarpan b
Canonical SMILES	COC1Oc2cc(O)ccc2C2Oc3cc4c(cc3C12)OCO4
2D SMILES	COC1Oc2cc(O)ccc2C2Oc3cc4c(cc3C12)OCO4
IUPAC name	20-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13,15,17-hexaen-16-ol
InChI	InChI=1S/C17H14O6/c1-19-17-15-10-5-13-14(21-7-20-13)6-12(10)22-16(15)9-3-2-8(18)4-11(9)23-17/h2-6,15-18H,7H2,1H3
InChIKey	BARRXUGKUYTIQH-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2cc3OC4c5ccccc5OCC4c3cc2OC1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Euchresta	Euchresta horsfieldii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Echinosophora	Echinosophora koreensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora fraseri

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora tomentosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora tomentosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Echinosophora	Echinosophora koreensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Sophora	Sophora koreensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora alopecuroides

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Isoflavonoids	Pterocarpan

Molecular Properties

Total atom number	37
Heavy atom number	23
Bond count	27
Number of carbons	17
Minimal number of rings	5
Maximal number of rings	15

Molecular Descriptors

NP-likeness score	1
Alogp	2.61
Alogp2	6.8
Apol	44.0671
Bpol	24.8849
EccentricConnectivityIndexDescriptor	430
FmfDescriptor	0.8696
Fsp3	0.2941
FragmentComplexityDescriptor	1175.06
PetitjeanNumber	0.4545
LipinskiRuleOf5Failures	0
WienerPathNumber	1061
Xlogp	2.238
ZagrebIndex	136
TopoPSA	66.38