Summary

IMPPAT Phytochemical identifier: IMPHY000943

Phytochemical name: Ingenol

Synonymous chemical names:
ingenol

External chemical identifiers:
CID:442042, ChEMBL:CHEMBL2165402, ChEBI:5922, ZINC:ZINC000027652832, FDASRS:IC77UZI9G8, SureChEMBL:SCHEMBL317087, MolPort-028-751-180

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Chemical structure information

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

InChI:
InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19?,20-/m1/s1

InChIKey:
VEBVPUXQAPLADL-GMMWQBCJSA-N

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

Functional groups:
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: 3.476

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Chemical structure download