Summary

IMPPAT Phytochemical identifier: IMPHY009298

Phytochemical name: Sagittarioside b

Synonymous chemical names:
sagittarioside b

External chemical identifiers:
CID:101692676, ZINC:ZINC000255262174

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(O)C[C@@]34C[C@H]2CC[C@H]4[C@]2([C@H](CC3)[C@@](C)(CCC2)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(31)32)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-34-21-20(30)19(29)18(28)15(11-27)35-21/h14-21,27-30,33H,3-13H2,1-2H3,(H,31,32)/t14-,15-,16+,17+,18-,19+,20-,21-,23-,24-,25+,26-/m1/s1

InChIKey:
RDJJPCDVQOJULI-WPGYLICUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CC34CCC5CCCCC5C3CCC2C4)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CC34CCC5CCCCC5C3CCC2C4)OC1

Scaffold Graph level:
C1CCC(CCC2CC34CCC5CCCCC5C3CCC2C4)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norkaurane diterpenoids

NP-Likeness score: 3.029

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Chemical structure download