Summary

IMPPAT Phytochemical identifier: IMPHY001947

Phytochemical name: (3S)-O-(N-Methoxy-N-D-glucosylglycyl)betulinic acid

Synonymous chemical names:
d-glucoside

External chemical identifiers:
CID:118701750

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Chemical structure information

SMILES:
OC[C@H]1OC(N(CC(=O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CCC3[C@@]2(C)CC[C@@]2(C3C(CC2)C(=C)C)C(=O)O)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22?,23?,24-,25?,26?,27+,29?,30-,31+,32-,33?,36+,37-,38-,39+/m1/s1

InChIKey:
KRCLQJBBBGFWTC-DNSONDRFSA-N

DeepSMILES:
OC[C@H]OCNCC=O)O[C@H]CC[C@]CC6C)C))CC[C@@]C6CCC[C@@]6C)CC[C@@]C6CCC5))C=C)C))))C=O)O))))))))))C)))))C))))))))OC)))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CNC1CCCCO1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC(CNC1CCCCO1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1

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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: Lupane triterpenoids

NP-Likeness score: 2.382

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Chemical structure download