Summary

IMPPAT Phytochemical identifier: IMPHY010059

Phytochemical name: 3-Deoxysappanone B

Synonymous chemical names:
3-deoxysappanone-b

External chemical identifiers:
CID:57396358, ChEMBL:CHEMBL1916186, ZINC:ZINC000013481927

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Chemical structure information

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

InChI:
InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m0/s1

InChIKey:
KCUXSQJYIWEGRG-JTQLQIEISA-N

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

Functional groups:
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: 1.651

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Chemical structure download