Summary

IMPPAT Phytochemical identifier: IMPHY003548

Phytochemical name: Deoxy-5beta-hydroxyphorbol myristate

Synonymous chemical names:
12-deoxy-5beta-hydroxyphorbol-13-myristate

External chemical identifiers:
CID:322886

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC(=O)OC12CC(C)C3(C(C1C2(C)C)C=C(CO)C(C1(C3C=C(C1=O)C)O)O)O

InChI:
InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-32-20-23(3)33(39)25(28(32)31(32,4)5)19-24(21-35)30(38)34(40)26(33)18-22(2)29(34)37/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3

InChIKey:
OQSMWUIBHRHHMP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCC=O)OCCCC)CCC6C7C)C)))C=CCO))CCC7C=CC5=O))C))))O))O)))))O

Functional groups:
CC1=CCCC1=O, CC=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C1CC=CC1C3CC3CCC21

Scaffold Graph/Node level:
OC1CCC2C1CCCC1C3CC3CCC21

Scaffold Graph level:
CC1CCC2C1CCCC1C3CC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Tetracyclic diterpenoids, Tigliane diterpenoids

NP-Likeness score: 2.404

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Chemical structure download