Summary

IMPPAT Phytochemical identifier: IMPHY005589

Phytochemical name: Phorbol caprate, tiglate

Synonymous chemical names:
phorbol-12-tiglate-13-decanoate

External chemical identifiers:
CID:5281391, ChEMBL:CHEMBL3586010, ChEBI:28366, ZINC:ZINC000008234264, SureChEMBL:SCHEMBL6343593

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Chemical structure information

SMILES:
CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O

InChI:
InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1

InChIKey:
QWYNFKKVBDGBLL-KFWZAFQTSA-N

DeepSMILES:
CCCCCCCCCC=O)O[C@@][C@H]OC=O)/C=C/C))/C))))[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CCO))C[C@][C@H]7C=CC5=O))C))))O))))))O

Functional groups:
C/C=C(C)C(=O)OC, 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: 2.766

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Chemical structure download