25-Hydroxycholesterol
PubChem CID: 65094
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| Compound Synonyms | 25-Hydroxycholesterol, 2140-46-7, 5-Cholestene-3beta,25-diol, 25-hydroxy cholesterol, 25-OHC, Cholest-5-ene-3beta,25-diol, 25-hydroxy-cholesterol, (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, cholest-5-en-3beta,25-diol, DTXSID5044023, CHEBI:42977, 767JTD2N31, (3BETA)-CHOLEST-5-ENE-3,25-DIOL, MFCD00057815, UNII-767JTD2N31, 25-Hydroxycholest-5-en-3-ol, DTXCID3024023, 25-HYDROXYCHOLESTEROL [MI], (3S,8S,9S,10R,13R,14S,17R)-17-((R)-6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 5-CHOLESTENE-3.BETA.,25-DIOL, NCGC00181327-01, CHOLEST-5-ENE-3.BETA.,25-DIOL, Cholest-5-ene-3,25-diol, (3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 5-cholestene-3beta-25-diol, cholest-5-en-3beta-25-diol, Cholest-5-ene-3-b,25-diol, cholest-5-ene-3beta-25-diol, Cholest-5-ene-3-beta,25-diol, 5-cholesten-3beta,25-diol, (beta)-cholest-5-ene-3-25-diol, cholest-5-ene-3 beta,25-diol, (3S,8S,9S,10R,13R,14S,17R)-17-((2R)-6-Hydroxy-6-Methylheptan-2-Yl)-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta(A)Phenanthren-3-Ol, Cholest-5-ene-3,25-diol, (3b)-, 25-Hydroxycholesterol?, Cholest-5-en-3b,25-diol, SCHEMBL177267, CHEMBL169046, GTPL2885, 25-Hydroxycholesterol (25OH), 25-Hydroxycholesterol, >=98%, BDBM20182, Tox21_112790, (3?)-Cholest-5-ene-3,25-diol, LMST01010018, DB04705, NCGC00181327-02, AS-57475, PD005887, CAS-2140-46-7, HY-113134, CS-0061533, NS00069994, F20674, (3beta,14beta,17alpha)-cholest-5-ene-3,25-diol, Q27071875, (1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol, 635-752-4 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q13133, P04035, Q12772, P25094, Q9NUW8, P51449, Q9UHC9, P02511, Q13224, Q12879, P0DTD1, n.a., P06756 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT1794, NPT253, NPT4185, NPT103, NPT2222 |
| Xlogp | 6.8 |
| Molecular Formula | C27H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INBGSXNNRGWLJU-ZHHJOTBYSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.516 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.314 |
| Compound Name | 25-Hydroxycholesterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 402.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.277910600000001 |
| Inchi | InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all