Deoxycholic Acid
PubChem CID: 222528
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| Compound Synonyms | DEOXYCHOLIC ACID, 83-44-3, Desoxycholic acid, deoxycholate, Cholerebic, Cholorebic, Choleic acid, Degalol, Deoxycholatic acid, Droxolan, Pyrochol, Septochol, Desoxycholsaeure, 3alpha,12alpha-Dihydroxy-5beta-cholanic acid, 7alpha-Deoxycholic acid, Cholic acid, deoxy-, Dihydroxycholanoic acid, 7-Deoxycholic acid, ATX-101, Deoxy cholic acid, 3,12-Dihydroxycholanic acid, (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid, Kybella, 5-beta-Deoxycholic acid, 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid, Desoxycholic acid [NF], Desoxycholsaeure [German], acido desoxicolico, NSC 8797, NSC-8797, acide desoxycholique, MFCD00003673, UNII-005990WHZZ, CCRIS 1627, DWJ211, HSDB 293, (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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, CHEBI:28834, DWJ-211, NSC8797, 005990WHZZ, EINECS 201-478-5, ATX-101 (DEOXYCHOLIC ACID), 7.alpha.-Deoxycholic acid, 3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid, 3-alpha,12-alpha-Dihydroxycholansaeure, BRN 3219882, 5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-, 3.alpha.,12.alpha.-Dihydroxycholanic acid, Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-, (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, DTXSID0042662, 3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-, 3-alpha,12-alpha-Dihydroxycholansaeure [German], 17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol, 4-10-00-01608 (Beilstein Handbook Reference), l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol, ATX101, 3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid, 5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-, Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)-, Desoxycholsaure, DEOXYCHOLIC ACID (II), DEOXYCHOLIC ACID [II], 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid, 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid, 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid, Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-, DEOXYCHOLIC ACID (USP-RS), DEOXYCHOLIC ACID [USP-RS], 17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol, DEOXYCHOLIC ACID (EP IMPURITY), DEOXYCHOLIC ACID [EP IMPURITY], DEOXYCHOLIC ACID (USP MONOGRAPH), DEOXYCHOLIC ACID [USP MONOGRAPH], DXC, SMR000112166, URSODEOXYCHOLIC ACID IMPURITY E (EP IMPURITY), URSODEOXYCHOLIC ACID IMPURITY E [EP IMPURITY], Cholanoic Acid, Desoxycholic acid, Deoxycholatate, de-oxycholate, deoxy-Cholate, Deoxycholic acid [USAN:INN], deoxycholic-acid, 5b-Deoxycholate, 3alpha, 7-Deoxycholate, 3alpha,12alpha-Dihydroxycholanic acid, Deoxycholic Acidc, deoxy-Cholic acid, acidum deoxycholicum, (4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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, Kybella (TN), 5b-Deoxycholic acid, 7-Desoxycholic acid, Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-, 1e3v, Deoxycholic acid [INN], Spectrum5_002007, bmse000833, SCHEMBL4300, Deoxycholic acid (NF/INN), BIDD:PXR0198, GTPL610, MLS001066423, MLS001306460, DEOXYCHOLIC ACID [MI], CHEMBL406393, DEOXYCHOLIC ACID [HSDB], DEOXYCHOLIC ACID [USAN], DESOXYCHOLIC ACID [FCC], 5b-Cholanic acid-3a,12a-diol, DTXCID8022662, D11AX24, DESOXYCHOLIC ACID [VANDF], DEOXYCHOLIC ACID [WHO-DD], HMS2270H22, HY-N0593, Deoxycholic acid, >=98% (HPLC), BBL013877, BDBM50375599, Deoxycholic acid, >=99.0% (T), LMST04010040, s4689, STK801948, AKOS005622617, DEOXYCHOLIC ACID [ORANGE BOOK], CCG-268565, CS-7613, DB03619, FD11043, AS-13233, BP-13275, DA-52440, NCI60_041946, 3-.alpha.,12-.alpha.-Dihydroxycholansaeure, Deoxycholic acid, BioXtra, >=98% (HPLC), NS00014820, 3alpha,12alpha-Dihydroxy-5beta-cholanoic acid, C04483, D10781, D85117, EN300-108204, Q425680, SR-01000765601, 5.beta.-Cholan-24-oic acid,12.alpha.-dihydroxy-, SR-01000765601-2, 3I+/-,12I+/--Dihydroxy-5I(2)-cholansA currencyure, BRD-K41170226-001-13-8, (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-oic Acid, Z1416203075, Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta, 12alpha)-, 5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-, 3,12-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,12.alpha.)- #, 3?,12?-Dihydroxy-5?-cholanic acid, 7-Deoxycholic acid, Desoxycholic acid, 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid (Deoxycholic Acid), Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-, Deoxycholic acid, 500 mug/mL in methanol, certified reference material, (3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid, 17-BETA-(1-METHYL-3-CARBOXYPROPYL)-ETIOCHOLANE-3-ALPHA, 12-ALPHA-DIOL, Cholan-24-oic acid, 3,12-dihydroxy-, (3-.alpha., 5-.beta.,12-.alpha.)-, Deoxycholic Acid (Desoxycholic Acid), United States Pharmacopeia (USP) Reference Standard, l7-.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3-.alpha.,12-.alpha.-diol, (4R)-4-((3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid, 201-478-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholane steroids |
| Deep Smiles | O[C@@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@H]O)[C@][C@H]6CC[C@@H]5[C@@H]CCC=O)O))))C))))))C)))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q9NPD5, Q9Y6L6, O15438, O95342, Q12908, Q96RI1, Q14973, P46721, Q96BD0, P51161, Q8TDU6, Q16236, O75496, Q13526, P07445, Q9NUW8, Q13148, P11473, n.a., P0DTD1 |
| Iupac Name | (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Bile acids, alcohols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H40O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | KXGVEGMKQFWNSR-LLQZFEROSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-Oic acid, 3alpha,12alpha-Dihydroxy-5beta-cholanic acid, 7alpha-Deoxycholic acid, Desoxycholic acid, Desoxycholsaeure, Deoxycholate, 3alpha,12alpha-Dihydroxy-5beta-cholanate, (3a,5a,12a)-3,12-DIHYDROXYCHOLAN-24-Oate, (3a,5a,12a)-3,12-DIHYDROXYCHOLAN-24-Oic acid, (3alpha,5alpha,12alpha)-3,12-DIHYDROXYCHOLAN-24-Oate, (3Α,5α,12α)-3,12-dihydroxycholan-24-Oate, (3Α,5α,12α)-3,12-dihydroxycholan-24-Oic acid, (3a,5b,12a)-3,12-Dihydroxycholan-24-Oate, (3a,5b,12a)-3,12-Dihydroxycholan-24-Oic acid, (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-Oate, (3Α,5β,12α)-3,12-dihydroxycholan-24-Oate, (3Α,5β,12α)-3,12-dihydroxycholan-24-Oic acid, 3a,12a-Dihydroxy-5b-cholanate, 3a,12a-Dihydroxy-5b-cholanic acid, 3Α,12α-dihydroxy-5β-cholanate, 3Α,12α-dihydroxy-5β-cholanic acid, 7a-Deoxycholate, 7a-Deoxycholic acid, 7alpha-Deoxycholate, 7Α-deoxycholate, 7Α-deoxycholic acid, Desoxycholate, 5b-Cholanic acid-3a,12a-diol, 5b-Deoxycholate, 5b-Deoxycholic acid, 7-Deoxycholate, 7-Deoxycholic acid, Cholerebic, Cholorebic, Degalol, Deoxy-cholate, Deoxy-cholic acid, Deoxycholatate, Deoxycholatic acid, Acid, lagodeoxycholic, Deoxycholic acid, 5alpha isomer, Deoxycholic acid, sodium salt, 12beta-isomer, Lagodeoxycholic acid, Acid, choleic, Deoxycholic acid, 12beta isomer, Deoxycholic acid, 3beta-isomer, Deoxycholic acid, monoammonium salt, 12beta-Isomer deoxycholic acid, 3beta-Isomer deoxycholic acid, Acid, 5alpha-isomer deoxycholic, Acid, deoxycholic, Acid, desoxycholic, Deoxycholate, sodium, Deoxycholic acid, 12beta-isomer, Deoxycholic acid, 5alpha-isomer, Deoxycholic acid, monopotassium salt, Deoxycholic acid, monosodium salt, 5alpha-Isomer deoxycholic acid, Acid, dihydroxycholanoic, Choleic acid, Deoxycholic acid, 3beta isomer, Deoxycholic acid, disodium salt, Deoxycholic acid, magnesium (2:1) salt, Dihydroxycholanoic acid, Sodium deoxycholate, choleic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | Deoxycholic Acid |
| Kingdom | Organic compounds |
| Exact Mass | 392.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 |
| Smiles | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886164