Preferred name
DEHYDROCHOLIC ACID
Synonyms
P&D ID
PD055278
CAS
81-23-2
Tags
natural product
available
Structure
SMILES
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
InChI
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)
InChIkey
OHXPGWPVLFPUSM-UHFFFAOYSA-N
MOL
DEHYDROCHOLIC ACID
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
-5.2020 -8.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 -7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 -6.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4314 -6.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5461 -5.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9727 -6.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2343 -4.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
2 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
28 8 1 0
28 11 1 0
24 12 1 0
22 16 1 0
M END
> <ID>
PD055278
> <Name>
DEHYDROCHOLIC ACID
0
0
2
Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity (dataset)
2012
Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification.
Warner DJ, Chen H et al. Drug Metab Dispos
3
3
AdooQ Bioactive Compound Library
20
(calculated by RDKit )
Molecular Weight
402.24
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
1
Rotatable Bonds
4
Ring Count
4
Aromatic Ring Count
0
cLogP
4.07
TPSA
88.51
Fraction CSP3
0.83
Chiral centers
8.0
Largest ring
6.0
QED
0.77
0
No structural alerts detected
(extracted from source data)