Metaplexigenin
PubChem CID: 22212439
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Metaplexigenin, 14.beta.,17.alpha.-Pregn-5-en-20-one, 3.beta.,8,12.beta.,14,17-pentahydroxy-, 12-acetate, 3,8,14,17-Tetrahydroxy-20-oxopregn-5-en-12-yl acetate, (3.beta.,12.beta.,14.beta.,17.alpha.)-, Pregn-5-en-20-one, 12-(acetyloxy)-3,8,14,17-tetrahydroxy-, (3.beta.,12.beta.,14.beta.,17.alpha.)-, ((3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-12-yl) acetate, [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate, CHEMBL470980, 14beta,17alpha-Pregn-5-en-20-one, 3beta,8,12beta,14,17-pentahydroxy-, 12-acetate, 3,8,14,17-Tetrahydroxy-20-oxopregn-5-en-12-yl acetate, (3beta,12beta,14beta,17alpha)-, Pregn-5-en-20-one, 12-(acetyloxy)-3,8,14,17-tetrahydroxy-, (3beta,12beta,14beta,17alpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H][C@@]C)CC[C@@H]CC6=CC[C@]%10[C@@][C@@]%14C)[C@@]O)CC5))C=O)C))))O))O))))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O7 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGWATMSCHWACQV-KTUMBQNLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8260869565217391 |
| Rotatable Bond Count | 3.0 |
| Synonyms | metaplexigenin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO |
| Compound Name | Metaplexigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.393911600000001 |
| Inchi | InChI=1S/C23H34O7/c1-13(24)21(27)9-10-23(29)20(21,4)18(30-14(2)25)12-17-19(3)7-6-16(26)11-15(19)5-8-22(17,23)28/h5,16-18,26-29H,6-12H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+/m0/s1 |
| Smiles | CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C)O)O |
| 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 Asclepias Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all