Summary

IMPPAT Phytochemical identifier: IMPHY011191

Phytochemical name: Thalictoside A

Synonymous chemical names:
thalictoside a

External chemical identifiers:
CID:101631770

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Chemical structure information

SMILES:
OC/C(=CCC([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O)/C

InChI:
InChI=1S/C48H80O16/c1-22(19-49)9-10-27(50)23(2)26-13-15-46(8)30-12-11-29-44(5,6)31(14-16-47(29)21-48(30,47)18-17-45(26,46)7)63-42-39(58)36(55)40(25(4)61-42)64-43-38(57)35(54)33(52)28(62-43)20-59-41-37(56)34(53)32(51)24(3)60-41/h9,23-43,49-58H,10-21H2,1-8H3/b22-9-/t23-,24+,25+,26+,27?,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43-,45+,46-,47+,48-/m0/s1

InChIKey:
NEXOJELFRVHFMW-DIFNOWTOSA-N

DeepSMILES:
OC/C=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))C)))))C))O))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCC(CC4CCC56CC57CCC5CCCC5C7CCC6C4)CC3)C2)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: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.692

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Chemical structure download