Summary

IMPPAT Phytochemical identifier: IMPHY010602

Phytochemical name: (1R,2S,3R,3'R,4R,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-

Synonymous chemical names:
soladulcoside a

External chemical identifiers:
CID:21121519

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2[C@@H](O)[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C39H62O15/c1-15-12-23(41)39(54-34(15)48)16(2)24-32(53-39)28(44)25-20-7-6-18-13-19(8-10-37(18,4)21(20)9-11-38(24,25)5)50-36-33(30(46)27(43)22(14-40)51-36)52-35-31(47)29(45)26(42)17(3)49-35/h15-33,35-36,40-47H,6-14H2,1-5H3/t15-,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,35+,36-,37+,38-,39-/m1/s1

InChIKey:
BVALVRBXQYLPOW-VSLASJAISA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6[C@@H]O)[C@H][C@@H]5[C@H]C)[C@@]O5)OC=O)[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC34)O2)O1

Scaffold Graph/Node level:
OC1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC34)O2)O1

Scaffold Graph level:
CC1CCCC2(C1)CC1CC3C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C1C2

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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: 2.743

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Chemical structure download