2-Deoxyecdysone
PubChem CID: 13939876
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Deoxyecdysone, 2-Deoxy-alpha-ecdysone, 31575-91-4, CHEBI:19566, (22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one, (3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, (3S,5R,9R,10R,13R,14S,17R)-17-((2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one, 2-Deoxy-a-ecdysone, 2-Deoxy-I+--ecdysone, SCHEMBL140855, CHEMBL2087146, Cholest-7-en-6-one, 3,14,22,25-tetrahydroxy-, (3beta,5beta,22R)-, LMST01010182, Q27109207, (3beta,5beta,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | O[C@H]CC[C@][C@@H]C6)C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@@H][C@@H]CCCO)C)C))))O))C))))))C)))))))))C |
| Heavy Atom Count | 32.0 |
| 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 | 789.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P08183 |
| Iupac Name | (3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCC3CCC2C2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRAPXAGGASWTPU-VQOIUDCISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.955 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.241 |
| Synonyms | 2-deoxy-alpha-ecdysone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=O, CO |
| Compound Name | 2-Deoxyecdysone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9673928000000016 |
| Inchi | InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)[C@@H](CCC(C)(C)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Silene Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all