Summary

IMPPAT Phytochemical identifier: IMPHY005921

Phytochemical name: 9a-(Acetyloxy)-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-E]azulen-9-yl (2E,4E)-2,4-octadienoate

Synonymous chemical names:
12-o-(2z)(4e)-octadienoyl-4-deoxyphorbol-13-acetate

External chemical identifiers:
CID:5371269

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Chemical structure information

SMILES:
CCC/C=C/C=C/C(=O)OC1C(C)C2(O)C3C=C(C(=O)C3CC(=CC2C2C1(OC(=O)C)C2(C)C)CO)C

InChI:
InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11+

InChIKey:
ALKHEZOKTHCOBM-HULFFUFUSA-N

DeepSMILES:
CCC/C=C/C=C/C=O)OCCC)CO)CC=CC=O)C5CC=CC%10CC%14OC=O)C)))C3C)C))))))CO))))))C

Functional groups:
C/C=C/C=C/C(=O)OC, 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: 3.17

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Chemical structure download