Summary

IMPPAT Phytochemical identifier: IMPHY003502

Phytochemical name: Gangetin

Synonymous chemical names:
gangetin, gangetin-(7,12alpha-dihydro-13-methoxy-3,3-dimethyl-11-13-methyl-2-butenyl)-3h

External chemical identifiers:
CID:317611, ChEMBL:CHEMBL530555

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Chemical structure information

SMILES:
COc1c2c(OCC3C2Oc2c3ccc(c2CC=C(C)C)O)cc2c1C=CC(O2)(C)C

InChI:
InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)9-8-15-18-13-29-21-12-20-17(10-11-26(3,4)31-20)24(28-5)22(21)25(18)30-23(15)16/h6,8-12,18,25,27H,7,13H2,1-5H3

InChIKey:
FUNJPZFUOULIEZ-UHFFFAOYSA-N

DeepSMILES:
COcccOCCC6Occ5cccc6CC=CC)C)))))O)))))))))))ccc6C=CCO6)C)C

Functional groups:
CC=C(C)C, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cc3c(cc2OC1)OCC1c2ccccc2OC31

Scaffold Graph/Node level:
C1COC2CC3OCC4C5CCCCC5OC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 3.09

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Chemical structure download