Majdine
PubChem CID: 21627963
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| Compound Synonyms | Majdine, Herboxine (Elegantissine), 20497-42-1, Methyl (1S,4aS,5aS,6R,10aS)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate, methyl (1S,4aS,5aS,6R,10aS)-6',7'-dimethoxy-1-methyl-2'-oxospiro(1,4a,5,5a,7,8,10,10a-octahydropyrano(3,4-f)indolizine-6,3'-1H-indole)-4-carboxylate, CHEMBL2333535, DTXSID101045723, NS00093708, AH-214/21197001, AH-214/21197007, Q15634137 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@]5C=O)Ncc5cccc6OC)))OC)))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4aS,5aS,6R,10aS)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28N2O6 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TTZWEOINXHJHCY-UHJVZONPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5652173913043478 |
| Rotatable Bond Count | 4.0 |
| Synonyms | majdine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cNC(C)=O, cOC |
| Compound Name | Majdine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.195 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.566532806451614 |
| Inchi | InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C(=C(C=C5)OC)OC)NC4=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brugmansia Arborea (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gynura Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all