2-Demethylcolchicine
PubChem CID: 23757
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| Compound Synonyms | 2-Demethylcolchicine, 2-Demethyl Colchicine, 102491-80-5, 7336-36-9, O2-Demethylcolchicine, Colchicine, O(2)-demethyl-, 2-O-demethyl colchicine, Alkaloid CC 6, from Colchicum cornigerum, 2-DESMETHYLCOLCHICIN, CHEMBL1080, N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide, V9U19L3N0J, O(sup 2)-Demethylcolchicine, NSC-180533, COLCHICINE, O(sup 2)-DEMETHYL-, NSC 180533, (-)-2-Demethylcolchicine, UNII-V9U19L3N0J, Colchicine, 3-demethyl- (7CI), ACETAMIDE, N-((7S)-5,6,7,9-TETRAHYDRO-2-HYDROXY-1,3,10-TRIMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-, Acetamide, N-(5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-, Acetamide, N-[(7S)-5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]-, 2-dimethylcolchicine, Acetamide, N-(5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S), SCHEMBL2007529, DTXSID90223605, BDBM50157479, NSC180533, AKOS030254275, FD20990, Q27291711, N-(2-Hydroxy-1,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, Acetamide,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-, N-((S)-2-Hydroxy-1,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-[(7S)-5,6,7,9-Tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide, O2-Demethylcolchicine, (-)-2-Demethylcolc hicine |
|---|---|
| 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 | COcccc-ccCC[C@@H]c7cc%12=O))))NC=O)C))))))cccc6OC)))O))OC |
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q6B856, Q9BUF5, Q9H4B7, n.a. |
| Iupac Name | N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Target Id | NPT5136 |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO6 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPOVAJCRYIUTBD-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.375 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.292 |
| Synonyms | 2-de-me-colchicine, 2-demethyl colchicine, 2-demethylcolchicine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, c=O, cO, cOC |
| Compound Name | 2-Demethylcolchicine |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -1.0428506285714296 |
| Inchi | InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)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)OC)O)OC |
| Nring | 3.0 |
| 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 Centaurea Behen (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Colchicum Autumnale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Colchicum Luteum (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Delphinium Consolida (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pinus Roxburghii (Plant) Rel Props:Source_db:npass_chem_all