Summary

IMPPAT Phytochemical identifier: IMPHY001402

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

Synonymous chemical names:
abrusoside-b

External chemical identifiers:
CID:44575935, ChEMBL:CHEMBL489990, ZINC:ZINC000253671289

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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](C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C43H64O16/c1-19-7-8-22(55-34(19)50)20(2)21-11-13-40(4)24-9-10-25-41(5,38(52)53)26(12-14-42(25)18-43(24,42)16-15-39(21,40)3)57-37-33(29(47)27(45)23(17-44)56-37)59-36-31(49)28(46)30(48)32(58-36)35(51)54-6/h7,20-33,36-37,44-49H,8-18H2,1-6H3,(H,52,53)/t20-,21+,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,36-,37-,39+,40-,41-,42+,43-/m0/s1

InChIKey:
INCULGNJNLRUCH-IVXQMWAOSA-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]C=O)OC)))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)O, CC1=CCCOC1=O, CO, COC(C)=O, CO[C@@H](C)OC, 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: 2.832

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Chemical structure download