Summary

IMPPAT Phytochemical identifier: IMPHY005151

Phytochemical name: 12-Deoxyphorbol-13,20-diacetate

Synonymous chemical names:
12-deoxyphorbol-13,20-diacetate

External chemical identifiers:
CID:16760073, ChEMBL:CHEMBL1813584, ChEBI:69819, SureChEMBL:SCHEMBL12209637

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Chemical structure information

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

InChI:
InChI=1S/C24H32O7/c1-12-7-18-22(28,20(12)27)10-16(11-30-14(3)25)8-17-19-21(5,6)23(19,31-15(4)26)9-13(2)24(17,18)29/h7-8,13,17-19,28-29H,9-11H2,1-6H3/t13-,17+,18-,19-,22-,23+,24-/m1/s1

InChIKey:
NFSCEXJSMYPVGG-BACQOSNCSA-N

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

Functional groups:
CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO, COC(C)=O

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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: 2.999

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Chemical structure download