Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003959

Phytochemical name: Capillartemisin B

Synonymous chemical names:
capillartemisin b

External chemical identifiers:
CID:CID_6439716, ChEBI:CHEBI:81343

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Chemical structure information

SMILES:
OC/C(=C\Cc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)/C

InChI:
InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5-

InChIKey:
HEFPIIHDRLNTDN-ZCVOOGJLSA-N

DeepSMILES:
OC/C=C\Cccc/C=C/C=O)O))))ccc6O))CC=CC)C)))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.815

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Chemical structure download