1-Demethylcolchicine
PubChem CID: 18702
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| Compound Synonyms | 1-Demethylcolchicine, 3464-68-4, N-[(7S)-1-hydroxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide, CHEMBL89092, SCHEMBL15151764, NSC317026, NSC-317026, (s)-N-(1-hydroxy-2,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| 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)))))))OC))))))c6O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | N-[(7S)-1-hydroxy-2,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO6 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Inchi Key | IGLDJTYPTSDFND-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | demethylcolchicine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, c=O, cO, cOC |
| Compound Name | 1-Demethylcolchicine |
| Exact Mass | 385.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.153 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 385.4 |
| 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 |
| Inchi | InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)21(28-4)20(25)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 |
| Smiles | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)O)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 Gloriosa Superba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279