Summary

IMPPAT Phytochemical identifier: IMPHY006664

Phytochemical name: Ingenol triacetate

Synonymous chemical names:
ingenol triaceate, ingenol triacetate

External chemical identifiers:
CID:65377, ZINC:ZINC000101159496, FDASRS:JJ7S550U27, SureChEMBL:SCHEMBL2038691

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Chemical structure information

SMILES:
CC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1OC(=O)C)(O)[C@@H](OC(=O)C)C(=C3)C)C2=O)C

InChI:
InChI=1S/C26H34O8/c1-12-10-25-13(2)8-19-20(24(19,6)7)18(21(25)30)9-17(11-32-14(3)27)23(34-16(5)29)26(25,31)22(12)33-15(4)28/h9-10,13,18-20,22-23,31H,8,11H2,1-7H3/t13-,18+,19-,20+,22+,23-,25?,26-/m1/s1

InChIKey:
IMTIXJBINQBHFH-LYIDWWDXSA-N

DeepSMILES:
CC=O)OCC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10OC=O)C))))O)[C@@H]OC=O)C)))C=C5)C))))C7=O)))C

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

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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: 2.716

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Chemical structure download