2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one
PubChem CID: 271605
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| Compound Synonyms | 2,3,14,20,22,25-hexahydroxycholest-7-en-6-one, Hydroxyecdysone, 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, (2a,3a,5a,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one, 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one, CHEMBL3183398, DTXSID10859905, CHEBI:182914, 3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one, 3A,7,8-TRIHYDROXY-9A,11A-DIMETHYL-1-(2,3,6-TRIHYDROXY-6-METHYLHEPTAN-2-YL)-1H,2H,3H,5AH,6H,7H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-5-ONE, ALBB-030599, YCB97564, BBL010604, STK801665, AKOS005607788, SY076056, VS-02585, DB-052200 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Description | Isolated from the marine crayfish Jasus lalandei in low yield (2 mg/ton). Crustecdysone is found in crustaceans and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P0DTD1, n.a. |
| Iupac Name | 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Bile acids, alcohols and derivatives |
| Molecular Formula | C27H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKDFYOWSKOHCCO-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.713 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.989 |
| Synonyms | .beta-Ecdysterone, 20-Hydroxy-a-ecdysone, 20-Hydroxyecdysone, 20-OH ecdysone, b-Ecdysone, Beta-ecdysone, Commisterone, Crustecdyson, Crustecdysone, Ecdysteron, Ecdysterone, Insect moulting hormone, Isoinokosterone, Polypodine A, THE-7, Viticosterone, .beta-ecdysterone, 20-OH Ecdysone, beta-Ecdysone, Polypodine a, 20 Hydroxyecdysone, Beta Ecdysone |
| Compound Name | 2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -2.7797804000000013 |
| Inchi | InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3 |
| Smiles | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydroxy bile acids, alcohols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achyranthes Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Achyranthes Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Echinops Setifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Echinopsis Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all