Summary

IMPPAT Phytochemical identifier: IMPHY005956

Phytochemical name: Ingenol 3-palmitate

Synonymous chemical names:
ingenol-3-hexadecanic-acid-ester, ingenol-3-hexadecanoate

External chemical identifiers:
CID:56841025, ChEMBL:CHEMBL2430127, ZINC:ZINC000103148839

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C

InChI:
InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35?,36+/m1/s1

InChIKey:
DOSPRDHNGNPKKJ-CHXWHRSESA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)O[C@H]C=C[C@@][C@]5O)[C@H]O)C=C[C@H]C7=O))[C@H][C@@H]C[C@H]%10C)))C3C)C))))))CO)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2C=CCC3CC=CC13CCC1CC12

Scaffold Graph/Node level:
OC1C2CCCC3CCCC31CCC1CC12

Scaffold Graph level:
CC1C2CCCC3CCCC31CCC1CC12

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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: Ingenane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 2.373

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Chemical structure download