Summary

IMPPAT Phytochemical identifier: IMPHY010852

Phytochemical name: Trichonin

Synonymous chemical names:
22,25-dihydroxy-24-keto-lanost-9(11)-en-3-o-β-d-glucopyranosyl(1→6)-β-d-glucopyranoside (trichonin), trichonin

External chemical identifiers:
CID:5458918, ChEMBL:CHEMBL1988628

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Chemical structure information

SMILES:
OCC1OC(OCC2OC(O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]3C4=CC[C@]4([C@@]3(C)CC[C@@H]4[C@@H](C(CC(=O)C(O)(C)C)O)C)C)C)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C42H70O14/c1-20(24(44)17-28(45)39(4,5)52)21-11-15-42(8)23-9-10-27-38(2,3)29(13-14-40(27,6)22(23)12-16-41(21,42)7)56-37-35(51)33(49)31(47)26(55-37)19-53-36-34(50)32(48)30(46)25(18-43)54-36/h12,20-21,23-27,29-37,43-44,46-52H,9-11,13-19H2,1-8H3/t20-,21+,23+,24?,25?,26?,27-,29-,30?,31?,32?,33?,34?,35?,36?,37?,40+,41+,42-/m0/s1

InChIKey:
UTLMKDSLDXMRLW-CQPFYUCGSA-N

DeepSMILES:
OCCOCOCCOCO[C@H]CC[C@][C@H]C6C)C))CC[C@@H]C6=CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=O)CO)C)C))))O))C))))))C)))))))))C))))))CCC6O))O))O)))))))CCC6O))O))O

Functional groups:
CC(C)=O, CC=C(C)C, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCC(OC4CCCC(COC5CCCCO5)O4)CC3CCC2C2CCCC2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)CC1

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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: Cucurbitane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 2.668

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Chemical structure download