Summary

IMPPAT Phytochemical identifier: IMPHY007345

Phytochemical name: Santal

Synonymous chemical names:
santal

External chemical identifiers:
CID:9926336, ChEBI:174860, SureChEMBL:SCHEMBL2313317

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3

InChIKey:
OEYQBKYISMRWQB-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccccc6)O))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.262

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Chemical structure download