General Information of the Compound
Compound ID
CP0086290
Compound Name
3-beta,28-Dihydroxy-urs-12-ene
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Synonyms
(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
(3beta)-Urs-12-ene-3,28-diol
3-beta,28-Dihydroxy-urs-12-ene
545-46-0
AC1L3OV7
BCBcMAP01_000233
CHEBI:67894
CHEMBL399873
EINECS 208-888-3
MolPort-003-959-866
NSC 159627
SCHEMBL337913
UNII-W599R31ROT
UVAOL
Urs-12-ene-3,28-diol
Urs-12-ene-3beta,28-diol
Uvaol
Uvaol, &gt
W599R31ROT
ZINC3978797
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Structure
Formula
C30H50O2
Molecular Weight
442.728
Canonical SMILES
C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
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InChI
InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
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InChIKey
XUARCIYIVXVTAE-ZAPOICBTSA-N
Physicochemical Property
logP
6.9972
Rotatable Bonds
1
Heavy Atom Count
32
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 92802
SID: 14759476
ChEMBL ID
CHEMBL399873
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02509, G-protein coupled bile acid receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( UVAOL )
Drug Name UVAOL
Target(s)
PTPN1 messenger RNA (PTPN1 mRNA)
 Target Info 
Inhibitor