Summary

IMPPAT Phytochemical identifier: IMPHY006078

Phytochemical name: Pinobanksin

Synonymous chemical names:
pinobanksin

External chemical identifiers:
CID:73202, ChEMBL:CHEMBL608410, ChEBI:28103, ZINC:ZINC000014806381, FDASRS:BK3ABR33DT, SureChEMBL:SCHEMBL1045054, MolPort-001-741-626

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Chemical structure information

SMILES:
Oc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O

InChI:
InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1

InChIKey:
SUYJZKRQHBQNCA-LSDHHAIUSA-N

DeepSMILES:
OcccO[C@H]cccccc6))))))[C@H]C=O)c6cc%10)O))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.074

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Chemical structure download