Summary

Molecular formula: C33H20O13
SMILES: Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1/C(=C/c1ccc(c(c1)O)O)/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O
InChI: InChI=1S/C33H20O13/c34-20-5-2-14(8-22(20)36)1-4-16-10-26(40)29(32(42)44-16)19(7-15-3-6-21(35)23(37)9-15)27-13-28-30(33(43)45-27)17-11-24(38)25(39)12-18(17)31(41)46-28/h1-13,34-40H/b4-1+,19-7+
InChIKey: CZNFRXIZUQPRDG-CTOXAEOWSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc(C=Cc2ccccc2)ccc1C(=Cc1ccccc1)c1cc2oc(=O)c3ccccc3c2c(=O)o1

Scaffold Graph/Node level:
OC1OC(CCC2CCCCC2)CCC1C(CC1CCCCC1)C1CC2OC(O)C3CCCCC3C2C(O)O1

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CCC1C(CC1CCCCC1)C1CC(C)C2C(CC(C)C3CCCCC32)C1

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Chemical classification

Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketides
Class: Isocoumarins and derivatives

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Synonymous chemical names:
phellibaumin c

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External chemical identifiers:
CID_54736266; NPATLAS_NPA018861; CHEMSPIDER_26338085; ZINC_ZINC000072134013

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Chemical structure download