| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 28 | No |
Popular Name: Deoxycholic acid Deoxycholic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 145224-92-6 , 302-95-4 , 83-44-3 , [302-95-4] , [83-44-3]
(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid
302-95-4; C11171; Sodium deoxycholate
3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid
3alpha,12alpha-dihydroxy-5beta-cholanate; deoxycholate; deoxycholic acid
3alpha,12alpha-Dihydroxy-5beta-cholanic acid sodium salt
7-Deoxycholic acid sodium salt
CHEBI:42317; CHEBI:1687; CHEBI:23616
Deoxycholic acid sodium salt monohydrate
Deoxycholic acid, sodium salt, 99%, extra pure
Sodium deoxycholate monohydrate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.25 | 7.2 | -49.51 | 2 | 4 | -1 | 81 | 391.572 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.25 | 5.22 | -9.71 | 3 | 4 | 0 | 78 | 392.58 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| SOLUBILITY | 0.24 g/L | Indofine |
| ALOGPS_SOLUBILITY | 1.73e-02 g/l | DrugBank-experimental |
| M.P | 171-174 °C | Indofine |
| Mp [°C] | 172 - 178 | Acros Organics |
| Melting_Point | 172-176? | Alfa-Aesar |
| Melting_Point | 172-176° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Melting_Point | >300? | Alfa-Aesar |
| Melting_Point | >300° | Alfa-Aesar |
| UniProt Database Links | CRNN_HUMAN; GFT_ALLCE; GSTO1_HUMAN; HDHA_ECO57; HDHA_ECOLI; HMRM_HAEIN; LUCI_LUCMI; MDTA_ECO24; MDTA_ECO27; MDTA_ECO45; MDTA_ECO55; MDTA_ECO57; MDTA_ECO5E; MDTA_ECO7I; MDTA_ECO81; MDTA_ECO8A; MDTA_ECOBW; MDTA_ECODH; MDTA_ECOHS; MDTA_ECOL5; MDTA_ECOL6; MDT | ChEBI |
| Patent Database Links | EP1236476; EP1350793; EP1878424; EP1913936; EP1935424; US2007184114; US2007196396; US2007237788; US2007264355; US2007269379; WO2007096906; WO2007110878; WO2007128066; WO2007135703 | ChEBI |
| Patent Database Links | EP1236476; EP1428831; EP1568379; EP1815846; EP1829527; EP1829528; EP1844784; EP1886685; EP1939176; EP1967181; EP1970050; US2005085448; US2007225297; US2007265187; US2007270341; US2007270496; WO2007086651; WO2007096431; WO2007106683; WO2007109080 | ChEBI |
| UniProt Database Links | GFT_ALLCE; HMRM_HAEIN; LUCI_LUCMI | ChEBI |
| H phrase | H302: Harmful if swallowed; H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R37: Irritating to respiratory system. | Acros Organics |
| Reactome Database Links | REACT_17008; REACT_21388; REACT_22234; REACT_22268 | ChEBI |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GPBAR-2-E | G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1250 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GPBAR_HUMAN | Q8TDU6 | G-protein Coupled Bile Acid Receptor 1, Human | 1250 | 0.30 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| Endogenous sterols | |
| G alpha (s) signalling events | |
| PPARA activates gene expression | |
| Recycling of bile acids and salts | |
| Synthesis of bile acids and bile salts | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| G alpha (s) signalling events |
