Summary

IMPPAT Phytochemical identifier: IMPHY013285

Phytochemical name: Neodiospyrin

Synonymous chemical names:
neodiospyrin

External chemical identifiers:
CID:16072922, ChEMBL:CHEMBL241392, ChEBI:172603

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Chemical structure information

SMILES:
Cc1cc(O)c2c(c1)C(=O)C=C(C2=O)c1c(C)cc(c2c1C(=O)C=CC2=O)O

InChI:
InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3

InChIKey:
LZAXNDGRDVWTFX-UHFFFAOYSA-N

DeepSMILES:
CcccO)ccc6)C=O)C=CC6=O))ccC)cccc6C=O)C=CC6=O)))))))O

Functional groups:
O=C1C=CC(=O)cc1, cC1=CC(=O)ccC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(c2cccc3c2C(=O)C=CC3=O)C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC3C(O)CCC(O)C32)C(O)C2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC3C(C)CCC(C)C32)C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes, Naphthoquinones

NP-Likeness score: 1.38

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Chemical structure download