Summary

IMPPAT Phytochemical identifier: IMPHY005346

Phytochemical name: Chlororepdiolide

Synonymous chemical names:
chlororepdiolide

External chemical identifiers:
CID:184678, ZINC:ZINC000005158265

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Chemical structure information

SMILES:
ClC[C@]1(O)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@H](CC(=C)[C@@H]2[C@H]([C@@H]1O)O)OC(=O)C(=C)C

InChI:
InChI=1S/C19H23ClO7/c1-7(2)17(23)26-10-5-8(3)11-13(15-12(10)9(4)18(24)27-15)19(25,6-20)16(22)14(11)21/h10-16,21-22,25H,1,3-6H2,2H3/t10-,11-,12+,13-,14+,15-,16-,19-/m0/s1

InChIKey:
ADYLGDMJIHJMCB-SQBHYDKLSA-N

DeepSMILES:
ClC[C@]O)[C@@H][C@H]OC=O)C=C)[C@@H]5[C@H]CC=C)[C@@H]%10[C@H][C@@H]%13O))O)))))OC=O)C=C)C

Functional groups:
C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CCl, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(=C)C(=O)OC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2CCCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCCC32)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.096

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Chemical structure download