Ursodiol
PubChem CID: 31401
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | URSODEOXYCHOLIC ACID, ursodiol, 128-13-2, Actigall, ursodeoxycholate, UDCA, Ursofalk, Ursolvan, Ursodesoxycholic acid, UrSO, Urso Forte, Delursan, Destolit, Litursol, Solutrat, Ursobilin, Ursochol, Ursodamor, Arsacol, Deursil, Lyeton, Ursacol, Cholit-ursan, Peptarom, Urso DS, 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid, Ursosan, Acido ursodeoxicolico, Urso 250, Ursocholic acid, deoxy-, 3-alpha,7-beta-Dioxycholanic acid, 7-beta-Hydroxylithocholic acid, Ursonorm, Acido ursodeossicolico, 3-alpha,7-beta-Dihydroxycholanic acid, Acide ursodesoxycholique, Acidum ursodeoxycholicum, Ursodeoxycholicacid, 3-alpha,7-beta-Dihydroxy-5-beta-cholanoic acid, Acido ursodeoxicolico [INN-Spanish], Acidum ursodeoxycholicum [INN-Latin], Acide ursodesoxycholique [INN-French], CCRIS 5502, NSC 683769, (3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid, EINECS 204-879-3, MFCD00003680, UDCS, NSC 657950, UNII-724L30Y2QR, BRN 3219888, 3,7-Dihydroxycholan-24-oic acid, CHEBI:9907, (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, acide ursodeoxycholique, 724L30Y2QR, Ursodiol [USAN:USP], NSC-683769, Ursacholic Acid, 17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3-alpha,7-beta-diol, Ursodeoxycholic acid [INN], CHEMBL1551, MLS000028461, Deoxyursocholic Acid, DTXSID6023731, Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-, C24H40O4, EC 204-879-3, 4-10-00-01604 (Beilstein Handbook Reference), 5-beta-Cholan-24-oic acid, 3-alpha,7-beta-dihydroxy-, Ursodiol [USAN], Antigall, SMR000058403, Urosiol, Ursodiol (USAN:USP), Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-beta)-, Cholan-24-oic acid, 3,7-dihydroxy-, (3.alpha.,5.beta.,7.beta.)-, URSODIOL (USP-RS), URSODIOL [USP-RS], Ursodexycholic Acid, Acido ursodeossicolico [Italian], URSODIOL (USP MONOGRAPH), URSODIOL [USP MONOGRAPH], Acido ursodeoxicolico (INN-Spanish), URSODEOXYCHOLIC ACID (MART.), URSODEOXYCHOLIC ACID [MART.], Acidum ursodeoxycholicum (INN-Latin), Acide ursodesoxycholique (INN-French), 3 alpha,7 beta Dihydroxy 5 beta cholan 24 oic Acid, Acid, Ursacholic, 7beta-Hydroxylithocholic acid, Actigall (TN), Ursodiol (USP), URSODEOXYCHOLIC ACID (EP IMPURITY), URSODEOXYCHOLIC ACID [EP IMPURITY], URSODEOXYCHOLIC ACID (EP MONOGRAPH), URSODEOXYCHOLIC ACID [EP MONOGRAPH], Acid, Deoxyursocholic, Acid, Ursodeoxycholic, Urso (TN), SR-01000737091, IU5, 5beta-Cholanic Acid-3alpha,7beta-diol, 3 alpha,7 beta-Dihydroxy-5 beta-cholan-24-oic Acid, Ursodexycholate, Paptarom, Usodiol, Udiliv, Ursodesoxycholic acid (UDCA), Desol, Urdes, Urosdesoxycholate, NSC657950, NSC683769, 5beta-Cholan-24-oic acid-3alpha,7beta-diol, Ursodeoxycholoc acid, Ursodiol 200 mg, Ursodiol 400 mg, Urosdesoxycholic acid, Reltone 200 mg, Reltone 400 mg, URUSA, acido ursodesossicolico, acidum ursodesoxycholicum, 3alpha,7beta-Dihydroxy-5beta-cholanic acid, URSODIOL [MI], Ursodiol (Actigal Urso), URSODIOL [VANDF], Prestwick0_000958, Prestwick1_000958, Prestwick2_000958, Prestwick3_000958, U0030, 7A-Hydroxylithocholic acid, SCHEMBL27200, BSPBio_000956, cid_31401, MLS001066373, MLS002548885, SPBio_003105, Ursodeoxycholic acid, >=99%, URSODIOL [ORANGE BOOK], BPBio1_001052, DTXCID003731, GTPL7104, 7.beta.-Hydroxylithocholic acid, Ursodeoxycholic Acid (Ursodiol), BDBM53721, A05AA02, (3alpha,5beta,7beta,8xi)-3,7-dihydroxycholan-24-oic acid, HMS1570P18, HMS2097P18, HMS2233L14, HMS3259A13, HMS3714P18, Ursodeoxycholic acid (JP18/INN), URSODEOXYCHOLIC ACID [JAN], 3alpha,7beta-dihydroxycholanic acid, 3a,7b-dihydroxy-5b-cholan-24-oate, HB4645, LMST04010033, s1643, URSODEOXYCHOLIC ACID [WHO-DD], 5A-Cholan-24-oic acid-3A,7A-diol, AKOS015955898, CCG-220958, CS-1932, DB01586, FU09676, KS-5243, NC00487, SMP2_000012, 3.alpha.,7.beta.-Dihydroxycholanic acid, 3A,7A-Dihydroxy-5A-holan-24-oic acid, 3a,7b-dihydroxy-5b-cholan-24-oic acid, NCGC00179363-01, NCGC00179363-12, (R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, AC-18919, CAS#128-13-2, CPD000058403, HY-13771, NCI60_028904, AB00513977, NS00003715, (3a,5b,7b)-3,7-dihydroxy-cholan-24-oate, 3alpha, 7beta-dihydroxy-5beta-cholanoic acid, C07880, D00734, EN300-373707, (3a,5b,7b)-3,7-dihydroxy-cholan-24-oic acid, AB00513977-09, AB00513977_10, Q241374, 3.alpha.,7.beta.-Dihydroxy-5.beta.-cholanic acid, 3alpha,7beta-DIHYDROXY-5B-CHOLAN-24-OIC ACID, SR-01000737091-3, SR-01000737091-4, BRD-K15697815-001-15-4, BRD-K15697815-001-16-2, UDCA, Ursodiol, 3a,7b-Dihydroxy-5b-cholan-24-oic acid, 3.alpha.,7.beta.-Dihydroxy-5.beta.-cholan-24-oic acid, Z2588039022, 3.ALPHA.,7.BETA.-DIHYDROXY-5B-CHOLAN-24-OIC ACID, 5.beta.-Cholan-24-oic acid, 3.alpha.,7.beta.-dihydroxy-, Ursodiol, United States Pharmacopeia (USP) Reference Standard, Ursodeoxycholic acid, British Pharmacopoeia (BP) Reference Standard, Ursodeoxycholic acid, European Pharmacopoeia (EP) Reference Standard, 17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.beta.-diol, 3,7-Dihydroxycholan-24-oic acid-, (3.alpha.,5.beta.,7.beta.)- #, Ursodeoxycholic acid, 500 mug/mL in methanol, certified reference material, Ursodiol, Pharmaceutical Secondary Standard, Certified Reference Material, Ursodeoxycholic acid for system suitability, European Pharmacopoeia (EP) Reference Standard, (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid, (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid, (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid, 108609-27-4, 204-879-3 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | O75469, Q8TDU6, Q96RI1, n.a., Q8IEK1, P04150, P83916, P06133, O95342, Q9QY30, P46721, O15439, Q14973, Q6PSM0, Q12908, O75496, Q9NUW8, Q13148, P37840, Q9Y6L6, Q9NPD5, Q03431, P63092, P11473, Q9NZ45, P0DTD1, P02768 |
| Iupac Name | (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT745, NPT249, NPT748, NPT754, NPT713 |
| Xlogp | 4.9 |
| Molecular Formula | C24H40O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RUDATBOHQWOJDD-UZVSRGJWSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -4.02 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.314 |
| Compound Name | Ursodiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9503960000000005 |
| Inchi | InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 |
| Smiles | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lamprocapnos Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Silene Coronaria (Plant) Rel Props:Source_db:npass_chem_all