Summary

IMPPAT Phytochemical identifier: IMPHY014143

Phytochemical name: 12,20-Dideoxyphorbol-13-isobutyrate

Synonymous chemical names:
12,20-dideoxyphorbol-13-isobutyrate

External chemical identifiers:
CID:6453474, ZINC:ZINC000034064285

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Chemical structure information

SMILES:
O=C(C(C)C)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(C)C[C@]1([C@H]3C=C(C1=O)C)O)O

InChI:
InChI=1S/C24H34O5/c1-12(2)20(26)29-23-11-15(5)24(28)16(18(23)21(23,6)7)8-13(3)10-22(27)17(24)9-14(4)19(22)25/h8-9,12,15-18,27-28H,10-11H2,1-7H3/t15-,16+,17-,18-,22-,23+,24-/m1/s1

InChIKey:
BXSZDBKFCLUDHC-LPXZGXEUSA-N

DeepSMILES:
O=CCC)C))O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CC)C[C@][C@H]7C=CC5=O))C))))O))))))O

Functional groups:
CC(=O)OC, 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: 2.953

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Chemical structure download