Summary

IMPPAT Phytochemical identifier: IMPHY009297

Phytochemical name: Sagittarioside a

Synonymous chemical names:
sagittarioside a

External chemical identifiers:
CID:10647991, ZINC:ZINC000140650227

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]2([C@H]3CC[C@](O2)(C)C=C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H44O7/c1-6-24(3)12-8-18-25(4)11-7-10-23(2,17(25)9-13-26(18,5)33-24)15-31-22-21(30)20(29)19(28)16(14-27)32-22/h6,16-22,27-30H,1,7-15H2,2-5H3/t16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26+/m1/s1

InChIKey:
RWOAZASDEROKIH-VPTOQSDSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@]O6)C)C=C))))))C)))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=CC, CO, COC, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC3C2CCC2OCCCC23)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC3C2CCC2OCCCC23)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC3C4CCCCC4CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.965

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Chemical structure download