Summary

IMPPAT Phytochemical identifier: IMPHY002901

Phytochemical name: Phorbol 12-myristate 13-acetate

Synonymous chemical names:
12-o-tetradecanoylphorbol-13-acetate, phorbol 12-myristate 13-acetate, phorbol ester

External chemical identifiers:
CID:27924, ChEMBL:CHEMBL279115, ChEBI:37537, ZINC:ZINC000008214783, FDASRS:NI40JAQ945, SureChEMBL:SCHEMBL115567, MolPort-003-665-586

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO

InChI:
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1

InChIKey:
PHEDXBVPIONUQT-RGYGYFBISA-N

DeepSMILES:
CCCCCCCCCCCCCC=O)O[C@@H][C@@H]C)[C@@]O)[C@H][C@H][C@]6OC=O)C)))C3C)C))))C=CC[C@][C@H]7C=CC5=O))C))))O)))CO

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: 2.378

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Chemical structure download