Summary

IMPPAT Phytochemical identifier: IMPHY000831

Phytochemical name: 12-O-Decanoylphorbol-13-(2-methylbutyrate)

Synonymous chemical names:
12-o-decanoylphorbol-13-(2-methylbutyrate)

External chemical identifiers:
CID:476547

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Chemical structure information

SMILES:
CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)C(C3[C@]1(OC(=O)C(CC)C)C3(C)C)C=C(C[C@]1(C2C=C(C1=O)C)O)CO

InChI:
InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h17-18,21,23,25-26,28,30,36,40-41H,8-16,19-20H2,1-7H3/t21?,23-,25?,26?,28?,30-,33-,34-,35-/m1/s1

InChIKey:
MJYTZOPOHSKFOT-ZAJMFEHASA-N

DeepSMILES:
CCCCCCCCCC=O)O[C@@H][C@@H]C)[C@@]O)CC[C@]6OC=O)CCC))C))))C3C)C))))C=CC[C@]C7C=CC5=O))C))))O)))CO

Functional groups:
CC(=O)OC, CC1=CCCC1=O, CC=C(C)C, 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: 2.502

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Chemical structure download