Summary

IMPPAT Phytochemical identifier: IMPHY010800

Phytochemical name: Thalictoside C

Synonymous chemical names:
thalictoside c

External chemical identifiers:
CID:101632351

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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](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C)O)/C

InChI:
InChI=1S/C54H90O21/c1-23(19-55)9-10-28(57)24(2)27-13-15-52(8)32-12-11-31-50(5,6)33(14-16-53(31)22-54(32,53)18-17-51(27,52)7)73-47-43(67)40(64)44(26(4)70-47)74-49-45(75-48-42(66)37(61)34(58)25(3)69-48)39(63)36(60)30(72-49)21-68-46-41(65)38(62)35(59)29(20-56)71-46/h9,24-49,55-67H,10-22H2,1-8H3/b23-9-/t24-,25-,26+,27+,28?,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,51+,52-,53+,54-/m0/s1

InChIKey:
ZVQYCHMNZFFTTA-LZHBMSMKSA-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]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))))))))))))))))C)))))C))O))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC(CC3CCCCC3)C(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: 2.434

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Chemical structure download