Summary

IMPPAT Phytochemical identifier: IMPHY014128

Phytochemical name: 2-Butenoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b,9a-dihydroxy-1,1,6,8-tetramethyl-3-((2-methyl-1-oxopropoxy)methyl)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalph

Synonymous chemical names:
12-o-tigloyl-4-deoxyphorbol-13-isobutyrate

External chemical identifiers:
CID:6440563

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2C2C1(O)C2(C)C)COC(=O)C(C)C)C)C

InChI:
InChI=1S/C29H40O7/c1-9-15(4)26(32)36-24-17(6)28(33)20-10-16(5)22(30)19(20)11-18(13-35-25(31)14(2)3)12-21(28)23-27(7,8)29(23,24)34/h9-10,12,14,17,19-21,23-24,33-34H,11,13H2,1-8H3/b15-9+/t17-,19+,20-,21+,23?,24-,28+,29?/m1/s1

InChIKey:
PZEFJBMBOROTSB-YGZHYBRXSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@@H]C)[C@]O)[C@@H]C=CC=O)[C@H]5CC=C[C@H]%10CC%14O)C3C)C))))))COC=O)CC)C)))))))))C)))))))))C

Functional groups:
C/C=C(C)C(=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: Tigliane diterpenoids

NP-Likeness score: 2.872

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Chemical structure download