betulinic acid   Click here for help

GtoPdb Ligand ID: 3945

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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.53
Molecular weight 456.36
XLogP 9.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=C)C1CCC2(C1C1CCC3C(C1(C)CC2)(C)CCC1C3(C)CCC(C1(C)C)O)C(=O)O
Isomeric SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O
InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChI Key QGJZLNKBHJESQX-FZFNOLFKSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GPBA receptor Hs Agonist Full agonist 6.0 pEC50 - 1
pEC50 6.0 (EC50 1.04x10-6 M) [1]
Ligand mentioned in the following text fields