Summary

IMPPAT Phytochemical identifier: IMPHY003009

Phytochemical name: Antiarone B

Synonymous chemical names:
antiarone b

External chemical identifiers:
CID:42607770

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Chemical structure information

SMILES:
CC(=CCc1c(C=C2Oc3c(C2=O)c(O)cc(c3)O)cc(c(c1O)O)CC=C(C)C)C

InChI:
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(18(8-6-14(3)4)24(29)23(15)28)10-21-25(30)22-19(27)11-17(26)12-20(22)31-21/h5-6,9-12,26-29H,7-8H2,1-4H3

InChIKey:
DGOXJSOLPSTJOD-UHFFFAOYSA-N

DeepSMILES:
CC=CCccC=COccC5=O))cO)ccc6)O)))))))))cccc6O))O))CC=CC)C))))))))))C

Functional groups:
CC=C(C)C, cC=C1OccC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)OC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Aurone flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 1.47

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Chemical structure download