Narcissidine
PubChem CID: 443686
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| Compound Synonyms | Narcissidine, (1S,13R,14R,15S,16S)-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,11-tetraene-13,15-diol, CHEMBL4552547, CHEBI:31896, Q27114714 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CO[C@H][C@H]O)C=CCN[C@H]5[C@@H][C@@H]9O))cccOC))ccc6C%10)))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CN1CCC3CCCC2C31 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,13R,14R,15S,16S)-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,11-tetraene-13,15-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H23NO5 |
| Scaffold Graph Node Bond Level | C1=C2CCCC3c4ccccc4CN(C1)C23 |
| Inchi Key | OHZXJDOKMFHAFO-PNKHAZJDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | narcissidine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC, cOC |
| Compound Name | Narcissidine |
| Exact Mass | 333.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 333.4 |
| 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 |
| Inchi | InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/t14-,15+,16+,17-,18-/m0/s1 |
| Smiles | CO[C@@H]1[C@H]([C@@H]2[C@H]3C(=CCN3CC4=CC(=C(C=C24)OC)OC)[C@H]1O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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