Norsanguinarine
PubChem CID: 97679
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| Compound Synonyms | Norsanguinarine, 522-30-5, Sanguinarine, 13-demethyl-, (1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridine, 1,3-Dioxolo[i][1,3]dioxolo[4,5]benzo[1,2-c]phenanthridine, 5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene, NSC 143762, [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine, 1,3-Dioxolo(i)(1,3)dioxolo(4,5)benzo(1,2-c)phenanthridine, [1,3]Dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridine, 5157-23-3, 5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene, 5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.0^(2,10).0^(4,8).0^(14,22).0^(17,21))tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene, 5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene, 13-Demethyl-Sanguinarine, CHEMBL4751586, SCHEMBL16125304, DTXSID90965891, CHEBI:179641, NSC143762, AKOS030535106, FS-8003, NSC-143762, HY-123077, NS00093944, [1,6-c]-1,3-dioxolo[4,5-i]phenanthridine, 7,8-Bis(methylenedioxy)benzo[c]phenanthridine, 1,3]dioxolo[4,5]benzo[1,2-c]phenanthridine, 2H,10H-[1,3]Benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine, 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(10),3,8,11,14(22),15,17(21),23-nonaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccO5)cccc6)cccc6nccc6cccc6OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H11NO4 |
| Scaffold Graph Node Bond Level | c1cc2c(cnc3c4cc5c(cc4ccc23)OCO5)c2c1OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNXVDVMAYXLWPD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1052631578947368 |
| Logs | -4.043 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.025 |
| Synonyms | (1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-I)phenanthridine, 1,3-Dioxolo(I)(1,3)dioxolo(4,5)benzo(1,2-c)phenanthridine, 1,3-Dioxolo[I][1,3]dioxolo[4,5]benzo[1,2-c]phenanthridine, 13-Demethyl-sanguinarine, 2,3, 7,8-Bis(methylenedioxy)benzo[c]phenanthridine, Dihydrosanguinarine, [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-I]phenanthridine, 13-Demethylsanguinarine, Demethylsanguinarine, N-Norsanguinarine, Norsanguinarine, norsanguinarine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cnc |
| Compound Name | Norsanguinarine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 317.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.069 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.08386 |
| Inchi | InChI=1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2 |
| Smiles | C1OC2=C(O1)C3=CN=C4C(=C3C=C2)C=CC5=CC6=C(C=C54)OCO6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenanthridines and derivatives |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Larix Decidua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all