Summary

IMPPAT Phytochemical identifier: IMPHY003229

Phytochemical name: (18S)-5',7,9,13-tetramethyl-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]o

Synonymous chemical names:
chinenoside vis

External chemical identifiers:
CID:24893126

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CC3(OCC2C)OC2C(C3C)C3(C(C2)C2CC(=O)[C@@H]4C(C2CC3)(C)CCC(C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-,25+,26?,27?,28-,29-,30?,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42?,43?,44?/m1/s1

InChIKey:
IYLGRZBRMFMEOH-YZPQTCFZSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCOCC6C))))OCCC5C))CCC5)CCC=O)[C@@H]CC6CC%10)))C)CCCC6)O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C4CC5(CC(OC6CCCCO6)CCO5)OC4CC32)C2CCC(OC3CCCC(COC4CCCCO4)O3)CC12

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CC5(CC(OC6CCCCO6)CCO5)OC4CC32)C2CCC(OC3CCCC(COC4CCCCO4)O3)CC12

Scaffold Graph level:
CC1CC2C(CCC3C4CC5(CCCC(CC6CCCCC6)C5)CC4CC32)C2CCC(CC3CCCC(CCC4CCCCC4)C3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.418

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Chemical structure download