Coldephnine
PubChem CID: 5281268
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| Compound Synonyms | CONDELPHINE, Coldephnine, Kondelfin, 7633-69-4, CHEMBL1242535 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@@]CC[C@@H][C@@][C@@H]6C[C@H]C5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H39NO6 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Inchi Key | ZEBMMHUDQRRILP-CQSPPALRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | condelphine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC |
| Compound Name | Coldephnine |
| Exact Mass | 449.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 449.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
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