Summary

IMPPAT Phytochemical identifier: IMPHY000820

Phytochemical name: Antiarone I

Synonymous chemical names:
antiarone i

External chemical identifiers:
CID:480771, ChEMBL:CHEMBL1502450

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)cc(c(c1O)CC=C(C)C)C1CC(=O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C26H30O6/c1-14(2)6-8-16-10-19(18(9-7-15(3)4)25(30)26(16)31-5)22-13-21(29)24-20(28)11-17(27)12-23(24)32-22/h6-7,10-12,22,27-28,30H,8-9,13H2,1-5H3

InChIKey:
RYBGOKVPJPOMQW-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cccc6O))CC=CC)C)))))CCC=O)ccO6)cccc6O)))O

Functional groups:
CC=C(C)C, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.17

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Chemical structure download