Summary
IMPPAT Phytochemical identifier: IMPHY010599
Phytochemical name: Besigomsin
Synonymous chemical names:gomisin a, wuweizichun b
External chemical identifiers:CID:3001662, ChEMBL:CHEMBL403578, ZINC:ZINC000004212127, FDASRS:L5U70J87J8, SureChEMBL:SCHEMBL712401, MolPort-006-668-420
Chemical structure information
SMILES:
COc1cc2C[C@](C)(O)[C@@H](C)Cc3c(-c2c(c1OC)OC)c(OC)c1c(c3)OCO1InChI:
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1InChIKey:
ZWRRJEICIPUPHZ-MYODQAERSA-NDeepSMILES:
COcccC[C@]C)O)[C@@H]C)Ccc-c8cc%12OC)))OC))))cOC))ccc6)OCO5Functional groups:
CO, c1cOCO1, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3Scaffold Graph/Node level:
C1CCC2CC3OCOC3CC2C2CCCCC2C1Scaffold Graph level:
C1CC2CC3CCCCC4CCCCC4C3CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Tannins
ClassyFire Subclass: Hydrolyzable tannins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Dibenzocyclooctadienes lignans
NP-Likeness score: 1.768
Chemical structure download
