Summary

IMPPAT Phytochemical identifier: IMPHY001997

Phytochemical name: 12-Deoxyphorbol

Synonymous chemical names:
12-deoxyphorbol

External chemical identifiers:
CID:119252, SureChEMBL:SCHEMBL12209624

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Chemical structure information

SMILES:
OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C

InChI:
InChI=1S/C20H28O5/c1-10-5-14-18(23,16(10)22)8-12(9-21)6-13-15-17(3,4)19(15,24)7-11(2)20(13,14)25/h5-6,11,13-15,21,23-25H,7-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1

InChIKey:
CBDIJHBGVGPIIE-MCDHERAVSA-N

DeepSMILES:
OCC=C[C@H][C@H][C@@]C3C)C))O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C

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: 2.854

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Chemical structure download