Criasbetaine
PubChem CID: 128297
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| Compound Synonyms | Criasbetaine, 103246-12-4, DTXSID90145712, 4,5-dimethoxy-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-14-olate, 4,5-dimethoxy-9-azoniatetracyclo(7.6.1.02,7.012,16)hexadeca-1(15),2,4,6,8,12(16),13-heptaen-14-olate, DTXCID3068203 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | COcccccc6OC))))c[n+]cc6cc[O-])cc6CC9 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CN1CCC3CCCC2C31 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethoxy-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-14-olate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H15NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c[n+]1c3c(cccc23)CC1 |
| Inchi Key | IYGOTFHCAGRISA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | alkaloids-criasbetaine, criasbetaine |
| Esol Class | Soluble |
| Functional Groups | cOC, c[O-], c[n+](c)C |
| Compound Name | Criasbetaine |
| Exact Mass | 281.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 281.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H15NO3/c1-20-15-6-11-9-18-4-3-10-5-12(19)7-14(17(10)18)13(11)8-16(15)21-2/h5-9H,3-4H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C=[N+]3CCC4=C3C2=CC(=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 Crinum Asiaticum (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Pyrolirion Flavum (Plant) Rel Props:Reference:ISBN:9788185042138