Summary

IMPPAT Phytochemical identifier: IMPHY011279

Phytochemical name: (1S,3R,6S,7R,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)

Synonymous chemical names:
abrusoside c, abrusoside-c

External chemical identifiers:
CID:101616457

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C42H64O15/c1-19-6-7-22(53-34(19)50)20(2)21-10-12-39(4)25-8-9-26-40(5,37(51)52)27(11-13-41(26)18-42(25,41)15-14-38(21,39)3)56-36-33(31(48)29(46)24(17-44)55-36)57-35-32(49)30(47)28(45)23(16-43)54-35/h6,20-33,35-36,43-49H,7-18H2,1-5H3,(H,51,52)/t20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,35-,36-,38+,39-,40+,41+,42-/m0/s1

InChIKey:
NISBQKZXGCOUOU-IFLJGZIKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H][C@@]6C)C=O)O)))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)O, CC1=CCCOC1=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC24CC25CCC(OC2OCCCC2OC2CCCCO2)CC5CCC34)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC24CC25CCC(OC2OCCCC2OC2CCCCO2)CC5CCC34)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC24CC25CCC(CC2CCCCC2CC2CCCCC2)CC5CCC34)C1

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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: Cycloartane triterpenoids

NP-Likeness score: 2.777

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Chemical structure download