Summary

IMPPAT Phytochemical identifier: IMPHY000714

Phytochemical name: Amritoside

Synonymous chemical names:
amritoside

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@@](O)(C(=O)O)[C@@]([C@H]3[C@]2(C)[C@](O)(CCC3)C(=O)OC)(C)C[C@@H](c2ccoc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H40O14/c1-24(9-14(29)13-6-8-39-12-13)16-5-4-7-26(36,23(35)38-3)25(16,2)17(10-27(24,37)22(33)34)41-21-20(32)19(31)18(30)15(11-28)40-21/h6,8,12,14-21,28-32,36-37H,4-5,7,9-11H2,1-3H3,(H,33,34)/t14-,15+,16-,17-,18+,19-,20+,21-,24-,25-,26-,27+/m0/s1

InChIKey:
QHRCDTOIELUASN-SLNGYGRDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@@]O)C=O)O))[C@@][C@H][C@]6C)[C@]O)CCC6)))C=O)OC))))))C)C[C@@H]cccoc5)))))O))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(CCC2CCC(OC3CCCCO3)C3CCCCC23)co1

Scaffold Graph/Node level:
C1CCC(OC2CCC(CCC3CCOC3)C3CCCCC23)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CCC3CCCC3)C3CCCCC23)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: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.388

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Chemical structure download