Chelirubine
PubChem CID: 161243
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| Compound Synonyms | Chelirubine, 18203-11-7, XQ9RQW6TBJ, BOCCONINE, [1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 5-methoxy-13-methyl-, CHEBI:17031, DTXSID10171235, (1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 5-methoxy-13-methyl-, 15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene, 5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium, 5-METHOXY-13-METHYL(1,3)BENZODIOXOLO(5,6-C)-1,3-DIOXOLO(4,5-I)PHENANTHRIDINIUM, 5-Methoxy-13-methyl(1,3)benzodioxolo(5,6-c)(1,3)dioxolo(4,5-i)phenanthridin-13-ium, 5-methoxy-13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium, 15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene, 5-methoxy-13-methyl-2H,10H-(1,3)dioxolo(4,5-i)(1,3)dioxolo(4',5':4,5)benzo(1,2-c)phenanthridinium, UNII-XQ9RQW6TBJ, C06327, SCHEMBL891378, CHEMBL4751513, DTXCID4093726, NS00094619, Q3667037 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccOCOc5cc9cccccc6[n+]c%10)C)))cccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 |
| Classyfire Subclass | Quaternary benzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H16NO5+ |
| Scaffold Graph Node Bond Level | c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 |
| Inchi Key | RNSBFHHWMMKJAM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | chelirubine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cOC, c[n+](c)C |
| Compound Name | Chelirubine |
| Exact Mass | 362.103 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 362.103 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.4 |
| 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 |
| Inchi | InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 |
| Smiles | C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3 |
| 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 Dicranostigma Lactucoides (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Hunnemannia Fumariifolia (Plant) Rel Props:Reference:ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Hypecoum Pendulum (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Hypecoum Procumbens (Plant) Rel Props:Reference:ISBN:9788185042053