Summary

IMPPAT Phytochemical identifier: IMPHY004824

Phytochemical name: Sumatrol

Synonymous chemical names:
sumatrol

External chemical identifiers:
CID:442824, ChEMBL:CHEMBL518045, ChEBI:9358, ZINC:ZINC000003979083, FDASRS:69G1LPQ7X0, SureChEMBL:SCHEMBL4739987

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Chemical structure information

SMILES:
COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C[C@@H](Oc2cc1O)C(=C)C

InChI:
InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1

InChIKey:
ZPEHYKMRUBEPSQ-XMCHAPAWSA-N

DeepSMILES:
COcccOC[C@@H][C@H]c6cc%10OC)))))C=O)ccO6)cC[C@@H]Oc5cc9O)))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Rotenoids

NP-Likeness score: 2.217

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Chemical structure download