Summary

IMPPAT Phytochemical identifier: IMPHY008197

Phytochemical name: (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

Synonymous chemical names:
cuminoside a

External chemical identifiers:
CID:637313

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](O[C@@]2(C)CCC3=C(C)C(=O)O[C@H]3[C@H]3[C@@H]2CC=C3C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H30O8/c1-9-4-5-12-14(9)18-11(10(2)19(26)28-18)6-7-21(12,3)29-20-17(25)16(24)15(23)13(8-22)27-20/h4,12-18,20,22-25H,5-8H2,1-3H3/t12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1

InChIKey:
WHKZFBZPPKMCMS-DALAPOTLSA-N

DeepSMILES:
OC[C@H]O[C@H]O[C@@]C)CCC=CC)C=O)O[C@H]5[C@H][C@@H]%10CC=C5C)))))))))))))))[C@@H][C@@H][C@@H]6O))O))O

Functional groups:
CC1=C(C)C(=O)OC1, CC=C(C)C, CO, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC(OC3CCCCO3)C3CC=CC3C2O1

Scaffold Graph/Node level:
OC1CC2CCC(OC3CCCCO3)C3CCCC3C2O1

Scaffold Graph level:
CC1CC2CCC(CC3CCCCC3)C3CCCC3C2C1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.885

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Chemical structure download