Summary

IMPPAT Phytochemical identifier: IMPHY002393

Phytochemical name: 12-Deoxy-16-hydroxyphorbol-13-palmitate

Synonymous chemical names:
12-deoxy-16-hydroxyphorbol-13-palmitate

Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@]12C[C@H](C)[C@@]3([C@@H]([C@H]1[C@]2(C)CO)C=C(CO)C[C@@]1([C@@H]3C=C(C1=O)C)O)O

InChI:
InChI=1S/C36H58O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(39)43-35-21-26(3)36(42)28(31(35)33(35,4)24-38)20-27(23-37)22-34(41)29(36)19-25(2)32(34)40/h19-20,26,28-29,31,37-38,41-42H,5-18,21-24H2,1-4H3/t26-,28+,29-,31?,33-,34-,35+,36-/m0/s1

InChIKey:
LPOXLIWQVOZIAT-JQCZSOMDSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)O[C@]C[C@H]C)[C@@][C@@H][C@H]6[C@]7C)CO))))C=CCO))C[C@@][C@@H]7C=CC5=O))C))))O))))))O

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

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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: 2.262

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Chemical structure download