24-Epicastasterone
PubChem CID: 11812633
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| Compound Synonyms | 24-Epicastasterone, 72050-71-6, 24-epi-Castasterone, (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one, Ergostan-6-one, 2,3,22,23-tetrahydroxy-, (2a,3a,5a,22R,23R)-, (2a,3a,5a,22R,23R)-2,3,22,23-Tetrahydroxyergostan-6-one, 24-Epicastasterone, 24-epi-Castasterone, 24R-Epicastasterone, HY-N10455, AKOS026751553, FE22719, MS-28562, PD196145, CS-0531073, G76902, 7048D103-21E9-4C98-A801-746A4A089790, (2a,3a,5a,22R,23R)-2,3,22,23-Tetrahydroxyergostan-6-one, 24-Epicastasterone, 24R-Epicastasterone |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Description | Castasterone belongs to tetrahydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Castasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Castasterone can be found in a number of food items such as silver linden, common oregano, pili nut, and canola, which makes castasterone a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 4.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Bile acids, alcohols and derivatives |
| Molecular Formula | C28H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYUIKSFYFRVQLF-QONPFPPSSA-N |
| Fcsp3 | 0.9642857142857144 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (2a,3a,5a,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one, 24-Epicastasterone, Castasterone, (2alpha,3alpha,5alpha,22S,23S)-isomer, Castasterone, (2alpha,3alpha,5alpha,22R,23R)-isomer |
| Compound Name | 24-Epicastasterone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -5.352059400000002 |
| Inchi | InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23+,24-,25-,26-,27-,28-/m1/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tetrahydroxy bile acids, alcohols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Campestris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dolichos Lablab (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all