Summary

IMPPAT Phytochemical identifier: IMPHY003273

Phytochemical name: Naphthoherniarin

Synonymous chemical names:
naphthoherniarin

External chemical identifiers:
CID:363452, ChEBI:169827, ZINC:ZINC000001619934

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Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c(cc(c2)C)c1cc2ccc(=O)oc2cc1OC

InChI:
InChI=1S/C22H16O6/c1-11-6-14(21-15(7-11)16(23)9-19(27-3)22(21)25)13-8-12-4-5-20(24)28-17(12)10-18(13)26-2/h4-10H,1-3H3

InChIKey:
MSDIEAZOLJWCBV-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cccc6)C)))cccccc=O)oc6cc%10OC

Functional groups:
COC1=CC(=O)ccC1=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2c1cccc2-c1ccc2oc(=O)ccc2c1

Scaffold Graph/Node level:
OC1CCC2CC(C3CCCC4C(O)CCC(O)C43)CCC2O1

Scaffold Graph level:
CC1CCC2CC(C3CCCC4C(C)CCC(C)C43)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Naphthalenes, Coumarins

NP Classifier Class: Naphthoquinones, Simple coumarins

NP-Likeness score: 1.148

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Chemical structure download