3,26-Dihydroxycholest-5-ene-16,22-dione
PubChem CID: 101688
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| Compound Synonyms | 3,26-Dihydroxycholest-5-ene-16,22-dione, 3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one, 468-99-5, (3S,8S,9S,10R,13S,14S,17R)-3-Hydroxy-17-[(2S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one, NSC-93751, SCHEMBL1747094, DTXSID80963669, CHEBI:183105, NSC93751, Cholest-5-ene-16, 3,26-dihydroxy-, (3.beta.,25R)-, Cholest-5-ene-16, 3.beta.,26-dihydroxy-, (20S,25R)- |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Description | Constituent of Balanites aegyptiaca (soapberry tree fruits). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Bile acids, alcohols and derivatives |
| Molecular Formula | C27H42O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDKGOXUWEBGZBY-UHFFFAOYSA-N |
| Fcsp3 | 0.8518518518518519 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | (3-beta,25R)-3,26-Dihydroxycholest-5-ene-16,22-dione, 3-beta,26-Dihydroxycholest-5-ene-12,22-dione, 3,26-Dihydroxycholest-5-ene-16,22-dione, 3beta,26-Dihydroxycholest-5-ene-16,22-dione, Cholest-5-ene-16,22-dione, 3-beta,26-dihydroxy-, (20S,25R)-, Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3-beta,25R)-, Cholest-5-ene-16,22-dione, 3,26-dihydroxy-, (3&beta, ,25R)-, Cholest-5-ene-16,22-dione, 3beta,26-dihydroxy-, (20S,25R)-, Cryptogenin, Cryptogenine, Kryptogenin, 3a,6a-Epoxy-4b,5,17b,20R-tetrahydroxy-1-oxo-5b,22R-witha-14,24-dienolide |
| Compound Name | 3,26-Dihydroxycholest-5-ene-16,22-dione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -4.5078998000000015 |
| Inchi | InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3 |
| Smiles | CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lamprocapnos Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Trillium Camtschaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all