Cornigerine
PubChem CID: 100188
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| Compound Synonyms | Cornigerine, 6877-25-4, NSC 358825, DTXSID70875308, Acetamide, N-(4,6,7,8-tetrahydro-3,13-dimethoxy-4-oxoheptaleno(1,2-f)(1,3)benzodioxol-6-yl)-, (S)-, N-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide, 2,3-(Methylenedioxy)-2,3-didemethoxycolchicine, Colchicine, 2,3-desdimethyl-2,3-methylenedioxy-, N-((9R)-5,19-Dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.0,.0,)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)ethanimidate, N-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.02,8.014,18)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide, N-[(9R)-5,19-Dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.0,.0,]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl]ethanimidate, NSC358825, SCHEMBL8102208, DTXCID401013430, NSC-358825, Acetamide,6,7,8-tetrahydro-3,13-dimethoxy-4-oxoheptaleno[1,2-f][1,3]benzodioxol-6-yl)-, (S)-, Acetamide,6,7,8-tetrahydro-3,13-dimethyoxy-4-oxoheptaleno[1,2-f][1,3]benzodioxol-6-yl)-, (S)-, N-(3,13-Dimethoxy-4-oxo-4,6,7,8-tetrahydroheptaleno[1,2-f][1,3]benzodioxol-6-yl)acetamide # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C(CCCC3CC4CCCC4CC32)C1 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | COcc-ccccc=O)cc7CCCc%12ccc%16OCO5)))))))))NC=O)C)))))))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CC4OCOC4CC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO6 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1cc3c(cc1-2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCYAJVOKJAFSES-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.753 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.689 |
| Synonyms | cornigerine |
| Esol Class | Soluble |
| Functional Groups | CNC(C)=O, c1cOCO1, c=O, cOC |
| Compound Name | Cornigerine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 383.4 |
| 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 | -1.21605142857143 |
| Inchi | InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23) |
| Smiles | CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3 |
| Nring | 4.0 |
| 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 Colchicum Luteum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Corydalis Sewerzowi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Reference:ISBN:9788172362140 - 4. Outgoing r'ship
FOUND_INto/from Iphigenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all