Summary

Molecular formula: C33H20O13
SMILES: Oc1cc(c(cc1O)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O)c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O
InChI: InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H/b4-1+,5-3+
InChIKey: ZNLSHKJBXWCRKW-CLLRDSTBSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc(C=Cc2ccccc2)ccc1-c1ccccc1C=Cc1cc2oc(=O)c3ccccc3c2c(=O)o1

Scaffold Graph/Node level:
OC1OC(CCC2CCCCC2)CCC1C1CCCCC1CCC1CC2OC(O)C3CCCCC3C2C(O)O1

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CCC1C1CCCCC1CCC1CC(C)C2C(C1)CC(C)C1CCCCC12

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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:
inonoblin a, phelligridin i

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External chemical identifiers:
CID_54689623; NPATLAS_NPA009568; CHEMSPIDER_23279255; ZINC_ZINC000036990492

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Chemical structure download