Calotropagenin
PubChem CID: 14134976
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| Compound Synonyms | Calotropagenin, CHEMBL495033, (2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=C[C@]C[C@@H]O)[C@@H]C[C@@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VRDLGTLMAZPOMK-CSWSNCTRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8260869565217391 |
| Logs | -3.068 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.117 |
| Synonyms | calotropagenin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO |
| Compound Name | Calotropagenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| 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 | -2.6128186000000007 |
| Inchi | InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(C[C@H]([C@@H](C5)O)O)C=O |
| Nring | 5.0 |
| 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 Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pergularia Daemia (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all