3-Desmethylcolchicine
PubChem CID: 299664
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Desmethylcolchicine, 3-Demethylcolchicine, 7336-33-6, 3-Demethyl Colchicine, (-)-3-demethylcolchicine, O3-Demethylcolchicine, 3-O-Demethylcolchicine, Desmethylcolchicine, Colchicine, O(3)-demethyl-, O3-Demethyl colchicine, Colchicine, 2-demethyl-, Colchiciine, 3-desmethyl-, Colchicine, O(sup 3)-demethyl-, 3-Demethyl-(-)-colchicine, C939KS8QEL, NSC 50164, NSC 172946, N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide, COLCHICINE, 3-O-DEMETHYL-, NSC172946, 3-DESMETHYLCOLCHICIN, NSC-172946, CHEMBL1081, Benzoheptalen-9(5H)-one, 7-acetamido-6,7-dihydro-, L-, COLCHICINE, O3-DEMETHYL-, DTXSID30223604, Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S), N-(5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide (S)-, Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-, ACETAMIDE, N-((7S)-5,6,7,9-TETRAHYDRO-3-HYDROXY-1,2,10-TRIMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-, N-[(7S,12aRa)-3-Hydroxy-1,2,10-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide (3-O-Demethylcolchicine), MLS002703022, COLCHICINE,3-DESMETHYL, UNII-C939KS8QEL, cid_494161, 3-O-DEMETHYL COLCHICINE, SCHEMBL12246871, DTXCID20146095, JRRUSQGIRBEMRN-HNNXBMFYSA-N, Colchicine, O(3)-demethyl-(8CI), BDBM50014866, AKOS040763648, FD20991, HY-W021267, AS-83238, NCI60_001400, PD011312, COLCHICINE IMPURITY E [EP IMPURITY], NS00094679, Q27275337, N-(3-Hydroxy-1,2,10-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, 160338-75-0, 630-470-8, Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-(9CI), Acetamide,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-, N-(5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide (S)-(9CI), N-[(7S)-3-Hydroxy-9-Keto-1,2,10-Trimethoxy-6,7-Dihydro-5H-Benzo[D]Heptalen-7-Yl]Acetamide, N-[(7S)-5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide, N-[(7S,12aM)-3-hydroxy-1,2,10-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 | COcccc-ccCC[C@@H]c7cc%12=O))))NC=O)C))))))cccc6OC)))OC)))O |
| 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 |
| Iupac Name | N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO6 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRRUSQGIRBEMRN-HNNXBMFYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.593 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.453 |
| Synonyms | 3-acetyl-3-demethylcolchicine, 3-demethyl colchicine, 3-demethylcolchicine, 3-desmethylcolchicine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, c=O, cO, cOC |
| Compound Name | 3-Desmethylcolchicine |
| 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 | -1.0428506285714292 |
| Inchi | InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(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)OC)O |
| 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 Brachyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Colchicum Luteum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Delphinium Consolida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pinus Roxburghii (Plant) Rel Props:Source_db:npass_chem_all