Summary

IMPPAT Phytochemical identifier: IMPHY005490

Phytochemical name: Glaucarubol-15-isovalerate

Synonymous chemical names:
glaucarubol 15-isovalerate, glaucarubol-15-isovalerate

External chemical identifiers:
CID:207235

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Chemical structure information

SMILES:
CC(CC(=O)O[C@H]1C(=O)O[C@H]2C34[C@@H]1[C@@H](C)[C@@H](O)[C@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(CO3)O)C

InChI:
InChI=1S/C25H36O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)24(31)9-32-25(17)15(33-21(18)30)8-13-11(3)7-14(26)20(29)23(13,5)22(24)25/h7,10,12-15,17-20,22,26,28-29,31H,6,8-9H2,1-5H3/t12-,13+,14+,15-,17-,18-,19-,20-,22+,23-,24+,25?/m1/s1

InChIKey:
GMYKJSSPAJVBRH-ONAYGAPCSA-N

DeepSMILES:
CCCC=O)O[C@H]C=O)O[C@H]C[C@@H]6[C@@H]C)[C@@H]O)[C@][C@@H]6[C@@][C@@H]C%10)C=C[C@@H][C@H]6O))O)))C)))C)))CO7))O)))))))))))))C

Functional groups:
CC(=O)OC, CC(C)=CC, CO, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3COC24C(CC2C=CCCC2C34)O1

Scaffold Graph/Node level:
OC1CC2CCC3COC24C(CC2CCCCC2C34)O1

Scaffold Graph level:
CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34

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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: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 2.987

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Chemical structure download