Thalifendine
PubChem CID: 3084288
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| Compound Synonyms | Thalifendine, 18207-71-1, THALIDENDINE, Thalifendin, Thaliphendine, Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-, 16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-ol, Benzo(g)-1,3-benzodioxolo(5,6-alpha)quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-, CHEMBL1187148, SCHEMBL13186063, DTXSID60171240, BDBM50252429, AKOS040735521, E89054, 17-hydroxy-16-methoxy-5,7-dioxa-13??-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-1(13),2(10),3,8,14,16,18,20-octaen-13-ylium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccO)cccc6c[n+]CCcc-c6c%10))cccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16678 |
| Iupac Name | 16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT1604 |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEGWOBMNQDATKP-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -2.458 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.383 |
| Synonyms | thalifendine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cO, cOC, c[n+](c)C |
| Compound Name | Thalifendine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 322.108 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.3 |
| 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 |
| Esol | -2.7509413333333335 |
| Inchi | InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1 |
| Smiles | COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O |
| Nring | 1.0 |
| 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 Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coscinium Fenestratum (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Thalictrum Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Thalictrum Javanicum (Plant) Rel Props:Reference:ISBN:9788185042138 - 13. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:ISBN:9788185042114 - 14. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all