Bihydroprotopine
PubChem CID: 590687
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| Compound Synonyms | Bihydroprotopine, VVKPTQWGSHLYGL-UHFFFAOYSA-N, AKOS024322916, 7-Methyl-6,7,8,9,15,16-hexahydrodi[1,3]benzodioxolo[4,5-c:5,6-g]azecin-15-ol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCCC4C(CCC3CC2C1)CCC1CCCC14 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CNCCcccOCOc5cc9CCccC%17)cOCOc5cc9))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Dibenzazecins |
| Scaffold Graph Node Level | C1CC2CC3OCOC3CC2CCC2CCC3OCOC3C2CN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO5 |
| Scaffold Graph Node Bond Level | c1cc2c(c3c1CCc1cc4c(cc1CCNC3)OCO4)OCO2 |
| Inchi Key | VVKPTQWGSHLYGL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydroprotopine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1 |
| Compound Name | Bihydroprotopine |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8,16,22H,4-6,9-11H2,1H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C(CC4=C(C1)C5=C(C=C4)OCO5)O)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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