Trimethylcolchicinic Acid
PubChem CID: 453131
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| Compound Synonyms | TRIMETHYLCOLCHICINIC ACID, N-Deacetylcolchiceine, 3482-37-9, N-Deacetyl Colchiceine, Desacetylcolchiceine, Deacetylcholchiceine, Desacetylcholchiceine, SKF 284, Colchiceine, N-deacetyl-, Colchicinic acid, trimethyl-, NSC 36796, UNII-333BVY614O, 333BVY614O, EINECS 222-464-5, BRN 3008992, (7S)-7-amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one, MLS002153887, 4-14-00-00937 (Beilstein Handbook Reference), NSC36796, NSC-36796, SMR000112547, COLCHICINIC ACID, O,O',O''-TRIMETHYL-, (S)-7-Amino-6,7-dihydro-10-hydroxy-1,2,3-trimethoxybenzo(a)heptalen-9(5H)-one, Benzo(a)heptalen-9(5H)-one, 7-amino-6,7-dihydro-10-hydroxy-1,2,3-trimethoxy-, (S)-, (S)-7-amino-6,7-dihydro-10-hydroxy-1,2,3-trimethoxybenzo[a]heptalen-9(5H)-one, BENZO(A)HEPTALEN-9(5H)-ONE, 7-AMINO-6,7-DIHYDRO-10-HYDROXY-1,2,3-TRIMETHOXY-, (7S)-, DTXSID90875143, Prestwick3_000580, Desacetylcolchiceine, N-Deacetylcolchiceine, NSC 36796, BSPBio_000400, BPBio1_000440, CHEMBL517186, cid_453131, Desacetyl Colchicine D-tartrate, Colchiceine, N-deacetyl-(VAN), Colchiceine, N-deacetyl-(8CI), BDBM79208, Colchiceine, N-deacetyl- (VAN), IRVWPZRYDQROLU-ZDUSSCGKSA-N, DTXCID701013265, DTXSID701031742, HMS2096D22, HMS2268E20, STL564563, AKOS015969698, AKOS037623125, (7S)-7-Amino-6,7-dihydro-10-hydroxy-1,2,3-trimethoxy-benzo[a]heptalen-9(5H)-one, Colchiceine, N-deacetyl-(VAN) (8CI), NCGC00179572-01, AB00513865, NS00050163, BRD-K84300594-001-02-6, Q27256218, (7S)-7-amino-9-hydroxy-1,2,3-trimethoxy-6,7-dihydrobenzo[a]heptalen-10(5H)-one, (7S)-7-azanyl-1,2,3-trimethoxy-10-oxidanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one, Benzo[a]heptalen-9(5H)-one, 7-amino-6,7-dihydro-10-hydroxy -1,2,3-trimethoxy-, (7S)-, Benzo(a)heptalen-9(5H)-one, 7-amino-6,7-dihydro-10-hydroxy-1,2,3-trimethoxy-, (S)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.0 |
| 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))cOC))ccc6-ccccc=O)cc7[C@H]CC%12))N)))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CCCCC32)C1 |
| Classyfire Subclass | Tropolones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-7-amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO5 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Inchi Key | IRVWPZRYDQROLU-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | trimethylcolchicinic acid |
| Esol Class | Soluble |
| Functional Groups | CN, c=O, cO, cOC |
| Compound Name | Trimethylcolchicinic Acid |
| Exact Mass | 343.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 343.4 |
| 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/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)/t13-/m0/s1 |
| Smiles | COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)O)N)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 Luteum (Plant) Rel Props:Reference:ISBN:9780387706375