Summary

IMPPAT Phytochemical identifier: IMPHY014100

Phytochemical name: 12A-Dehydro-6-hydroxysumatrol

Synonymous chemical names:
12a-dehydro-6-hydroxysumatrol

External chemical identifiers:
CID:5459254, ChEMBL:CHEMBL1967426

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Chemical structure information

SMILES:
COc1cc2OC(O)c3c(-c2cc1OC)c(=O)c1c(o3)c2CC(Oc2cc1O)C(=C)C

InChI:
InChI=1S/C23H20O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,23-24,26H,1,6H2,2-4H3

InChIKey:
LMMACNCQNDTCON-UHFFFAOYSA-N

DeepSMILES:
COcccOCO)cc-c6cc%10OC)))))c=O)cco6)cCCOc5cc9O)))))C=C)C

Functional groups:
C=C(C)C, c=O, cO, cOC, cOC(c)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3c4c(ccc13)OCC4)COc1ccccc1-2

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: Rotenoids

NP-Likeness score: 2.29

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Chemical structure download