(1R,10S,12S)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene
PubChem CID: 101711019
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC23CCCCC13 |
| Np Classifier Class | Amarylidaceae alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CO[C@@H]C=C[C@][C@H]C6)NCC5))Ccc6ccOC))cc6)OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CN1CCC23CCCCC13 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,10S,12S)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H23NO3 |
| Scaffold Graph Node Bond Level | C1=CC23CCN(Cc4ccccc42)C3CC1 |
| Inchi Key | WFMPBYKDVOTCEI-BVGQSLNGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | o-methylmaritidine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, COC, cOC |
| Compound Name | (1R,10S,12S)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene |
| Exact Mass | 301.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 301.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H23NO3/c1-20-13-4-5-18-6-7-19(17(18)9-13)11-12-8-15(21-2)16(22-3)10-14(12)18/h4-5,8,10,13,17H,6-7,9,11H2,1-3H3/t13-,17+,18+/m1/s1 |
| Smiles | CO[C@H]1C[C@H]2[C@]3(CCN2CC4=CC(=C(C=C43)OC)OC)C=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729