Maritidine
PubChem CID: 11185307
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Maritidine, (1R,10S,12S)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-ol, (1R,10S,12S)-4,5-dimethoxy-9-azatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6,13-tetraen-12-ol, 22331-07-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC23CCCCC13 |
| Np Classifier Class | Amarylidaceae alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))CN[C@@H][C@@]6C=C[C@H]C6)O))))CC5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CN1CCC23CCCCC13 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,10S,12S)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO3 |
| Scaffold Graph Node Bond Level | C1=CC23CCN(Cc4ccccc42)C3CC1 |
| Inchi Key | XABKULUGCCNEKX-DQYPLSBCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (+)-maritidine, 3-o-maritidine, maritidine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cOC |
| Compound Name | Maritidine |
| Exact Mass | 287.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.35 |
| 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/C17H21NO3/c1-20-14-7-11-10-18-6-5-17(13(11)9-15(14)21-2)4-3-12(19)8-16(17)18/h3-4,7,9,12,16,19H,5-6,8,10H2,1-2H3/t12-,16+,17+/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)CN3CC[C@]24[C@@H]3C[C@@H](C=C4)O)OC |
| 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 Afrocarpus Falcatus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dolichos Falcatus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Loranthus Falcatus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Pyrolirion Flavum (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Zephyranthes Rosea (Plant) Rel Props:Reference:ISBN:9788172363093