Summary

IMPPAT Phytochemical identifier: IMPHY011308

Phytochemical name: 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,8,9,11a-decahydro-7,9-dihydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6R*,7S*,9R*,10Z,11aR*))-

Synonymous chemical names:
niveusin c

External chemical identifiers:
CID:5320177, ZINC:ZINC000033833054

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)C

InChI:
InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6+,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1

InChIKey:
WGVJNQGTZSPMCY-RPBBZJPTSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H]C[C@@]C)O[C@]C[C@@H]5O)))/C=C[C@@H][C@@H]9C=C)C=O)O5))))))/C))O))))))))C

Functional groups:
C/C(=C/C)[C@](C)(O)OC, C/C=C(C)C(=O)OC, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC3CCC(CCC12)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(CCC21)O3

Scaffold Graph level:
CC1CC2CCC3CCC(CCC2C1C)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.547

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Chemical structure download