Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007116

Phytochemical name: Cnidimol D

Synonymous chemical names:
cnidimol d

External chemical identifiers:
CID:CID_70682746, ChEMBL:CHEMBL2087920, ZINC:ZINC000013404353

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Chemical structure information

SMILES:
OC/C(=C\Cc1c(O)cc2c(c1O)c(=O)cc(o2)CO)/C

InChI:
InChI=1S/C15H16O6/c1-8(6-16)2-3-10-11(18)5-13-14(15(10)20)12(19)4-9(7-17)21-13/h2,4-5,16-18,20H,3,6-7H2,1H3/b8-2-

InChIKey:
CQTONRDCBOIOBP-WAPJZHGLSA-N

DeepSMILES:
OC/C=C\CccO)cccc6O))c=O)cco6)CO))))))))))))/C

Functional groups:
CO, C/C=C(\C)C, cO, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccccc12

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.439

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Chemical structure download