Colchicine, N-methyl-
PubChem CID: 23758
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| Compound Synonyms | N-Methylcolchicine, COLCHICINE, N-METHYL-, 7336-40-5, N-Acetylcolchamine, N-Acetyldemecolcine, N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide, N-Acetylcolcemid, NSC 403155, BRN 2825013, Acetamide, N-methyl-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-, NSC403155, Acetamide, N-methyl-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, CHEMBL89261, DTXSID50223606, FS-7403, NSC-403155, DA-76223, N-methyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0(2),?]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C(CCCC3CCCCC32)C1 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | COccOC))ccc-ccccc=O)cc7[C@H]CC%12))NC=O)C))C))))))OC))))))c6OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | N-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H27NO6 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Inchi Key | AHZFWPXTSZCLDJ-KRWDZBQOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-methyl-colchicine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, c=O, cOC |
| Compound Name | Colchicine, N-methyl- |
| Exact Mass | 413.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 413.5 |
| 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 |
| Inchi | InChI=1S/C23H27NO6/c1-13(25)24(2)17-9-7-14-11-20(28-4)22(29-5)23(30-6)21(14)15-8-10-19(27-3)18(26)12-16(15)17/h8,10-12,17H,7,9H2,1-6H3/t17-/m0/s1 |
| Smiles | CC(=O)N(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
| 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 Autumnale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279