Summary

IMPPAT Phytochemical identifier: IMPHY015001

Phytochemical name: Methyl betulinate

Synonymous chemical names:
me-betulinate, methyl betulinate

External chemical identifiers:
CID:73493, ChEMBL:CHEMBL295602, ZINC:ZINC000029463019, SureChEMBL:SCHEMBL2421615, MolPort-006-114-153

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Chemical structure information

SMILES:
COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C

InChI:
InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1

InChIKey:
XNZIMRUZBOZIBC-JVRMVBBZSA-N

DeepSMILES:
COC=O)[C@]CC[C@H][C@@H]5[C@@H][C@]CC9))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6C)C))O))))))))))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: 2.993

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Chemical structure download