Pregnandiol
PubChem CID: 219833
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| Compound Synonyms | pregnanediol, 80-92-2, Pregnandiol, 5beta-Pregnane-3alpha,20alpha-diol, Pregnandiol [JAN], Diol, 5b-Pregnane-3a,20a-diol, JR3JD1Y22C, Pregnanediol (JAN), NSC 1612, NSC-1612, EINECS 201-313-7, NSC-47462, PREGNANEDIOL [MI], BRN 3083715, 3alpha,20alpha-Dihydroxy-5beta-pregnane, 5-beta-Pregnane-3-alpha,20-alpha-diol, PREGNANDIOL [WHO-DD], Allopregnanediol, 5beta-Pregnane, 3alpha,20alpha-dihydroxy-, CHEBI:8387, 3-alpha,20-alpha-Dihydroxy-5-beta-pregnane, 5.beta.-Pregnane-3.alpha.,20.alpha.-diol, Pregnane-3,20-diol, (3alpha,5beta,20S)-, 5-beta-Pregnane, 3-alpha,20-alpha-dihydroxy-, 3.alpha.,20.alpha.-Dihydroxy-5.beta.-pregnane, 4-06-00-06111 (Beilstein Handbook Reference), Pregnane-3,20-diol, (3.alpha.,5.beta.,20S)-, 5?-PREGNANE-3?,20?-DIOL, (3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, Pregnane-3,20-diol, 5-beta-Pregnane-3-alpha, 20-alpha-diol, (3alpha,5beta,20alpha)-Pregnane-3,20-diol, Pregnane-3,20-diol, (3-alpha,5-beta,20S)-, Pregnanediol (5beta-Pregnane-3alpha,20(S)-diol), Pregnane-3alpha,20alpha-diol, (3.ALPHA.,5.BETA.,20.ALPHA.)-PREGNANE-3,20-DIOL, 5.beta.-Pregnane,20.alpha.-dihydroxy-, Pregnane-3, (3.alpha.,5.beta.,20S)-, WLN: L E5 B666TJ A1 E1 FYQ1 OQ, UNII-JR3JD1Y22C, DTXSID6046218, 5ss-Pregnane-3a,20a-diol, Pregnane-3,20-diol, (3a,5b,20S)-, Allopregnane-3.alpha.,20.alpha.-diol, (3R,5R,8R,9S,10S,13S,14S,17S)-17-((1S)-1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-ol, h_38_pregnanediol, Pregnanediol, 5beta-Pregnane-3alpha,20(S)-diol, 5beta-Pregnane-3alpha,20alph-diol, 3alpha,20alpha-Dihydroxy-5beta-pregnane, NSC 1612, NSC 47462, MFCD00064141, 5.alpha.-Pregnane-3.alpha.,20.alpha.-diol, Diol (TN), 5.alpha.-Pregnanediol, Diol (6CI,7CI), SCHEMBL354633, 3a,20a-Dihydroxy-5b-pregnane, CHEMBL269897, 5-beta-Pregnane-3, 20-diol, BDBM26270, 5beta-Pregnane-3alpha,20S-diol, NSC1612, 5alpha-Pregnan-3beta,20beta-diol, DTXCID801767851, NSC47462, 5beta-Pregnane-3alpha,20 alpha-diol, AKOS026750178, (3a,5b,20S)-Pregnane-3,20-diol, FP27150, (3?,5?,20S)-Pregnane-3,20-diol, AS-77094, 5I(2)-Pregnan-3I+/-,20I+/--diol, 5beta-Pregnane-3alpha,20alpha-diol (8CI), DB-219326, HY-107850, 5 beta -Pregnane-3 alpha ,20 alpha -diol, CS-0030732, P0678, C05484, D00189, F82165, 3.alpha.,20.alpha.-Dihydroxy-5.alpha.-pregnane, Pregnane-3,20-diol, (3alpha,5beta,20S)-(9CI), Pregnane-3,20-diol, (3-alpha,5-beta,20S)-(9CI), Pregnane-3,20-diol, (3.alpha.,5.alpha.,20.alpha.)-, (1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol, 666752-60-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]O)C))))))C)))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q8TDU6, P02545, P25094 |
| Iupac Name | (3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT745, NPT483 |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Pregnane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWYQTGBBEZQBGO-BERLURQNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.795 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.419 |
| Synonyms | 5beta-Pregnane-3alpha,20alpha-diol, Pregnandiol, Diol, 5b-Pregnane-3a,20a-diol, 5Β-pregnane-3α,20α-diol, (3alpha,5beta,20S)-Pregnane-3,20-diol, (3Α,5β,20S)-pregnane-3,20-diol, 3alpha,20alpha-Dihydroxy-5beta-pregnane, 3Α,20α-dihydroxy-5β-pregnane, 5beta-Pregnanediol, 5Β-pregnanediol, Pregnanediol, diol |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | Pregnandiol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 320.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.0246054 |
| Inchi | InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
| Np Classifier Superclass | Steroids |
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