Summary

IMPPAT Phytochemical identifier: IMPHY012674

Phytochemical name: 12-Deoxyphorbol-13-isobutyrate-20-acetate

Synonymous chemical names:
12-deoxyphorbol-13-isobutyrate-20-acetate

External chemical identifiers:
CID:3035003, ChEMBL:CHEMBL486418, ZINC:ZINC000033650318, SureChEMBL:SCHEMBL15423110

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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)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C

InChI:
InChI=1S/C26H36O7/c1-13(2)22(29)33-25-10-15(4)26(31)18(20(25)23(25,6)7)9-17(12-32-16(5)27)11-24(30)19(26)8-14(3)21(24)28/h8-9,13,15,18-20,30-31H,10-12H2,1-7H3/t15-,18+,19-,20-,24-,25+,26-/m1/s1

InChIKey:
MTXOHECJOIIIJM-PHFLZNSYSA-N

DeepSMILES:
CC=O)OCC=C[C@H][C@H][C@@]C3C)C))OC=O)CC)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: 2.899

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Chemical structure download