Bicolorine
PubChem CID: 181701
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| Compound Synonyms | 41478-10-8, Bicolorine, Bicolorine (Delphinium), DTXSID20961745, 20-Ethyl-16-methoxy-4-methylaconitane-1,6,8,14-tetrol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCNCCC)CCCCC8CCC95)O))CO)CCCCC9C7C5O))))))OC))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16,18-tetrol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H35NO5 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 |
| Inchi Key | NETPSJUPEOQHLK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | delphinium |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC |
| Compound Name | Bicolorine |
| Exact Mass | 393.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 393.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H35NO5/c1-4-23-9-20(2)6-5-13(24)22-11-7-10-12(28-3)8-21(27,14(11)16(10)25)15(19(22)23)17(26)18(20)22/h10-19,24-27H,4-9H2,1-3H3 |
| Smiles | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Salix Caprea (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - III