Summary

IMPPAT Phytochemical identifier: IMPHY010287

Phytochemical name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl

Synonymous chemical names:
trigoneoside iia

External chemical identifiers:
CID:10772013

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](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)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44?/m0/s1

InChIKey:
ISFAETRPBLFKQD-VTVFJGAMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)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))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6CCC54)C3C2)CC1

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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: Furostane steroids, Spirostane steroids

NP-Likeness score: 2.272

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Chemical structure download