2beta,3beta,5beta,14,20,22R,25-Heptahydroxycholest-7-en-6-one
PubChem CID: 441833
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| Compound Synonyms | 18069-14-2, CHEBI:28485, 2beta,3beta,5beta,14,20,22R,25-Heptahydroxycholest-7-en-6-one, (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one, (2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one, Cholest-7-en-6-one, 2,3,5,14,20,22,25-heptahydroxy-, (2beta,3beta,5beta,22R)-, Ajugasterone A, Hydroxyecdysterone, 5beta-Hydroxyecdysterone, polipodin b, CHEMBL502028, BDBM50480248, LMST01010198, AKOS040762214, DA-66803, HY-129671, CS-0107389, C08834, Q27103737 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | O[C@H]C[C@]C)[C@H]CC[C@][C@@]C6=CC=O)[C@@]%10C[C@H]%14O)))O)))))O)CC[C@@H]5[C@][C@@H]CCCO)C)C))))O))O)C))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCC3CCC2C2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMFLGNRCCFYOKL-ACCCYTKYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.043 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.044 |
| Synonyms | polypodine b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CO |
| Compound Name | 2beta,3beta,5beta,14,20,22R,25-Heptahydroxycholest-7-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 496.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3938742000000017 |
| Inchi | InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyranthes Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Achyranthes Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Reference:ISBN:9788172363130 - 6. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:ISBN:9788172363130 - 10. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients