Summary

IMPPAT Phytochemical identifier: IMPHY010137

Phytochemical name: (1S,4S,5S,6R,9R,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

Synonymous chemical names:
20-deoxyingenol

External chemical identifiers:
CID:101277391, ZINC:ZINC000498035580

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Chemical structure information

SMILES:
CC1=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/C20H28O4/c1-9-6-12-14-13(18(14,4)5)7-11(3)19(17(12)23)8-10(2)16(22)20(19,24)15(9)21/h6,8,11-16,21-22,24H,7H2,1-5H3/t11-,12-,13-,14+,15-,16+,19?,20+/m1/s1

InChIKey:
FOSYZKSOJUQLTD-HDNYEMMJSA-N

DeepSMILES:
CC=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: 3.118

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Chemical structure download