Summary

IMPPAT Phytochemical identifier: IMPHY014844

Phytochemical name: Betulinic acid-3-O-beta-D-maltoside

Synonymous chemical names:
betulinic acid-3-o-beta-d-maltoside

External chemical identifiers:
CID:190549, SureChEMBL:SCHEMBL7376340

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI:
InChI=1S/C42H68O13/c1-20(2)21-10-15-42(37(50)51)17-16-40(6)22(28(21)42)8-9-26-39(5)13-12-27(38(3,4)25(39)11-14-41(26,40)7)54-35-33(49)31(47)34(24(19-44)53-35)55-36-32(48)30(46)29(45)23(18-43)52-36/h21-36,43-49H,1,8-19H2,2-7H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,39-,40+,41+,42-/m0/s1

InChIKey:
RCIKCFFWTUXAHW-ZGWNUYKPSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)CC2)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: Lupane triterpenoids

NP-Likeness score: 2.615

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Chemical structure download