Summary

IMPPAT Phytochemical identifier: IMPHY009150

Phytochemical name: Zygophyloside B

Synonymous chemical names:
zygophyloside b

External chemical identifiers:
CID:44567011, ChEMBL:CHEMBL505504, ZINC:ZINC000169361284

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1

InChIKey:
QRVJUIRVDGCRAH-KZNIDIGNSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCC3CCCCC3C1=CCC1C3CCC(OC4CCCCO4)CC3CCC12

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCC3CCCCC3C1CCC1C3CCC(OC4CCCCO4)CC3CCC12

Scaffold Graph level:
CC(CC1CCCCC1)C12CCC3CCCCC3C1CCC1C3CCC(CC4CCCCC4)CC3CCC12

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.642

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Chemical structure download