Summary

IMPPAT Phytochemical identifier: IMPHY013526

Phytochemical name: 12alpha-Hydroxy-13,18-dehydroparain

Synonymous chemical names:
12α-hydroxy-13,18-dehydroparain

External chemical identifiers:
CID:73081379, ChEBI:175842

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Chemical structure information

SMILES:
COC1=CC(C)C2C(C1=O)(C)C1C(O)C(O)C(=C)C3C1(C(C2)OC(=O)C3)C

InChI:
InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9,11-12,14,16-18,23-24H,2,7-8H2,1,3-5H3

InChIKey:
CKRHSGZMMGXRKZ-UHFFFAOYSA-N

DeepSMILES:
COC=CCC)CCC6=O))C)CCO)CO)C=C)CC6CC%10)OC=O)C6))))C

Functional groups:
C=C(C)C, CC=C(OC)C(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C3C(=O)C=CCC3CC3OC(=O)CC1C32

Scaffold Graph/Node level:
CC1CCC2C3C(O)CCCC3CC3OC(O)CC1C32

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3C3CCC(C)C(C1)C23

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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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 3.579

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Chemical structure download