Californine
PubChem CID: 421259
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| Compound Synonyms | californine, 23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene, CHEMBL165903, PGINMPJZCWDQNT-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CC(CC5CC6CCCC6CC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CNCCccC6Ccc8ccOCOc5c9)))))))))))cccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Pavine alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CC4NC(CC5CC6OCOC6CC54)C3CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17NO4 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C1Cc3cc4c(cc3C(C2)N1)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGINMPJZCWDQNT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.024 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.925 |
| Synonyms | californine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1 |
| Compound Name | Californine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 323.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.117357600000001 |
| Inchi | InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3 |
| Smiles | CN1C2CC3=CC4=C(C=C3C1CC5=CC6=C(C=C25)OCO6)OCO4 |
| Nring | 6.0 |
| 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 Cryptocarya Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788172360481