Laurifine
PubChem CID: 442309
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| Compound Synonyms | Laurifine, 56261-28-0, C09565, 4,5,16-trimethoxy-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene, AC1L9CKQ, CHEBI:6391, DTXSID10331791, Q27107191 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C2CCCCC2CC1 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccccc-cccOC))ccc6CCNCC%13)))))))OC))))))c6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNCCC1CCCCC12 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,16-trimethoxy-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNCCc1ccccc1-2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTERLNHMRBRQSX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.332 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.047 |
| Synonyms | laurifine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, cOC |
| Compound Name | Laurifine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 313.4 |
| 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 |
| Esol | -4.06904835652174 |
| Inchi | InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3 |
| Smiles | COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1 |
| Nring | 3.0 |
| 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 Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Eclipta Erecta (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all