Summary

IMPPAT Phytochemical identifier: IMPHY008244

Phytochemical name: Gymnemaside VI

Synonymous chemical names:
gymnemaside vi

External chemical identifiers:
CID:101618905

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(C/C=C/C(O)(C)C)C

InChI:
InChI=1S/C42H72O14/c1-20-28(45)30(47)32(49)35(54-20)53-19-24-29(46)31(48)33(50)36(55-24)56-42(9,14-10-13-37(2,3)52)21-11-15-41(8)27(21)22(43)17-26-39(6)18-23(44)34(51)38(4,5)25(39)12-16-40(26,41)7/h10,13,20-36,43-52H,11-12,14-19H2,1-9H3/b13-10+/t20-,21-,22+,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35+,36-,39-,40+,41+,42+/m0/s1

InChIKey:
HYHKEAFPAJDVLB-WLIGVOLLSA-N

DeepSMILES:
O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O[C@@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H]C6C)C))O)))))))))))))C)))))C/C=C/CO)C)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)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: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.598

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Chemical structure download