Summary

IMPPAT Phytochemical identifier: IMPHY014528

Phytochemical name: (1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

Synonymous chemical names:
12-deoxy-16-oh-phorbol

External chemical identifiers:
CID:101045971

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Chemical structure information

SMILES:
OCC1=C[C@H]2[C@@H]3C([C@]3(O)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)(C)CO

InChI:
InChI=1S/C20H28O6/c1-10-4-14-18(24,16(10)23)7-12(8-21)5-13-15-17(3,9-22)19(15,25)6-11(2)20(13,14)26/h4-5,11,13-15,21-22,24-26H,6-9H2,1-3H3/t11-,13+,14-,15-,17?,18-,19+,20-/m1/s1

InChIKey:
XDOXADBJFQBBMY-JZHRCRMDSA-N

DeepSMILES:
OCC=C[C@H][C@@H]C[C@]3O)C[C@H][C@@]7[C@H][C@@]C%12)O)C=O)C=C5)C)))))O))C))))C)CO

Functional groups:
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: 2.971

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Chemical structure download