6-Methoxydihydrosanguinarine
PubChem CID: 14847270
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6-Methoxydihydrosanguinarine, 72401-54-8, 6-Methoxydihydrosanguinarine72401-54-8, 23-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene, CHEMBL4171637, (-)-14-Methoxy-13-methyl-13,14-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridine, 6-methoxydihydro-sanguinarine, HY-N3000, XCA40154, BDBM50286635, AKOS030524962, DA-60526, MS-25777, PD166537, CS-0022888, G60998, [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine, 13,14-dihydro-14-methoxy-13-methyl-, 23-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(2).0(1)?,(2)(1)]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COCccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 |
| Classyfire Subclass | Dihydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303 |
| Iupac Name | 23-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT204 |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H17NO5 |
| Scaffold Graph Node Bond Level | c1cc2c(c3c1OCO3)CNc1c-2ccc2cc3c(cc12)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHPDDMNAUJQRSW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.238095238095238 |
| Logs | -7.15 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.361 |
| Synonyms | (-)8-methoxydihydrosanguinarine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(OC)N(c)C |
| Compound Name | 6-Methoxydihydrosanguinarine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 363.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.048406318518518 |
| Inchi | InChI=1S/C21H17NO5/c1-22-19-13(4-3-11-7-16-17(8-14(11)19)26-9-25-16)12-5-6-15-20(27-10-24-15)18(12)21(22)23-2/h3-8,21H,9-10H2,1-2H3 |
| Smiles | CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC |
| 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 Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536