Summary

IMPPAT Phytochemical identifier: IMPHY002681

Phytochemical name: sappanone B

Synonymous chemical names:
sappanone-b

External chemical identifiers:
CID:13888976, ChEMBL:CHEMBL477778, SureChEMBL:SCHEMBL13982626

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OC[C@](C2=O)(O)Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C16H14O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,17-19,21H,7-8H2/t16-/m1/s1

InChIKey:
BTLMXNHNFFXBHW-MRXNPFEDSA-N

DeepSMILES:
Occcccc6)OC[C@]C6=O))O)Ccccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1Cc1ccccc1

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Homoisoflavonoids

ClassyFire Subclass: Homoisoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 1.844

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Chemical structure download