Summary

IMPPAT Phytochemical identifier: IMPHY001844

Phytochemical name: 16-Hydroxyingenol

Synonymous chemical names:
16-hydroxyingenol

External chemical identifiers:
CID:119057278, ZINC:ZINC000135867112

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Chemical structure information

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

InChI:
InChI=1S/C20H28O6/c1-9-6-19-10(2)4-13-14(18(13,3)8-22)12(17(19)25)5-11(7-21)16(24)20(19,26)15(9)23/h5-6,10,12-16,21-24,26H,4,7-8H2,1-3H3/t10-,12+,13-,14+,15+,16-,18+,19?,20-/m1/s1

InChIKey:
AZXGMVPOGCUUJQ-HWESDTHSSA-N

DeepSMILES:
OCC=C[C@H][C@H][C@H][C@]3C)CO)))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: 3.422

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Chemical structure download