Summary

IMPPAT Phytochemical identifier: IMPHY004810

Phytochemical name: Colubrinoside

Synonymous chemical names:
colubrinoside

External chemical identifiers:
CID:441915, ChEBI:3826

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1

InChIKey:
XZQXLJBNWHQGAB-OVVKAUKKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6OC=O)C))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6OC=O)C))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.511

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Chemical structure download