Demecolcine
PubChem CID: 220401
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| Compound Synonyms | Demecolcine, colcemid, 477-30-5, Colchamine, Demecolcin, (-)-Demecolcine, Reichstein's F, Desmecolcine, Colcemide, Kolchamin, Kolkamin, Omaine, Methylcolchicine, Omain, Santavy's substance F, (-)-Colchamine, N-Deacetyl-N-methylcolchicine, Substance F, N-Methyl-N-deacetylcolchicine, Deacetylmethylcolchicine, Demecolcina, Deacetyl-N-methylcolchicine, N-Desacetyl-N-methylcolchicine, N-Methyl-N-desacetylcolchicine, Desacetylmethylcolchicine, Demecolcinum, Kolchicin, Kolchicin [Czech], N-Desacetylmethylcolchicine, Colchicine, N-deacetyl-N-methyl-, Alkaloid H 3, from colchicum antumnale, Demecolcinum [INN-Latin], Ciba 12669A, Demecolcina [INN-Spanish], NSC-3096, C-12669, Demecolcine [INN:BAN:DCF], Colchicine, 7-deacetamido-7-(methylamino)-, X 153, Demicolcine, CCRIS 2764, Colchamin, (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one, (S)-1,2,3,10-Tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one, NSC 3096, EINECS 207-514-6, Z01IVE25KI, (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one, BRN 2822892, CHEBI:4393, DTXSID7020342, DEMECOLCINE [MI], DEMECOLCINE [INN], MFCD00075459, Ciba 12669 A, DEMECOLCINE [WHO-DD], DTXCID70342, Benzo(a)heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (S)-, CHEMBL312862, Colchicine, deacetyl-N-methyl-, NSC3096, NSC403147, 6,7-Dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-benzo(alpha)heptalen-9(5H)-one, Demecolcinum (INN-Latin), Demecolcina (INN-Spanish), Benzo[a]heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (7S)-, SMR000058249, WLN: L B677 MV&T&J CO1 DO1 EO1 JM1 NO1, UNII-Z01IVE25KI, Desmecolchine, ()Demecolcine, ()Colchamine, (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo(a)heptalen-9-one, (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydrobenzo(a)heptalen-9(5H)-one, Benzo(a)heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (7S)-, Benzo[a]heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (S)-, Benzo[a]heptalen-9(5H)-one,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (S)-, Colcemid, Colchamin, Desmecolcine, Kolchamin, NCGC00166035-01, Alkaloid H 3, Colcemid (Standard), DeacetylNmethylcolchicine, NDesacetylmethylcolchicine, NDeacetylNmethylcolchicine, NMethylNdeacetylcolchicine, NDesacetylNmethylcolchicine, NMethylNdesacetylcolchicine, SCHEMBL8161, Colchicine, NdeacetylNmethyl, MLS001332501, MLS001332502, MLS002695919, Colchine, N-deacetyl-N-methyl, cid_220401, BCBcMAP01_000022, Demecolcine, >=98% (HPLC), HY-N0282R, L01CC01, HMS2230L17, HY-N0282, Tox21_112296, BDBM50014872, AKOS002141248, Colchicine, 7deacetamido7(methylamino), DB13318, FC15451, KS-5002, NSC-403147, (7S)-7-(methylamino)-1,2,3,10-tetrakis(methyloxy)-6,7-dihydrobenzo[a]heptalen-9(5H)-one, SMP1_000076, Colcemid, N-methyl-N-deacetyl-colchicine, NCGC00166035-02, CAS-477-30-5, N-Deacetyl-N-methylcolchicine, Demecolcine, DB-215080, CS-0008779, A827317, AA-504/21125025, AK-693/21159022, Q903666, SR-01000841244, Demecolcine, >=98.0% (sum of enantiomers, HPLC), SR-01000841244-3, BRD-K38624570-001-10-7, 6,2,3,10-tetramethoxy-7-(methylamino)-benzo[.alpha.]heptalen-9(5H)-one, 6,7Dihydro1,2,3,10tetramethoxy7(methylamino)benzo(alpha)heptalen9(5H)one, Demecolcine, Hybri-Max(TM), powder, gamma-irradiated, hybridoma tested, (S)-1,2,3,10-tetramethoxy-7-methylamino-6,7-dihydro-5H-benzo[a]heptalen-9-one, 1,2,3,10-Tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one #, 1,2,3,10-Tetramethoxy-7-methylamino-6,7-dihydro-5H-benzo[a]heptalen-9-one (Demecolcine), 6,7-Dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-benzo(a)heptalen-9(5H)-one, Benzo(a)heptalen9(5H)one, 6,7dihydro1,2,3,10tetramethoxy7(methylamino), (S), 207-514-6, LON |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C(CCCC3CCCCC32)C1 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | CN[C@H]CCcc-cc7cc=O)ccc7))OC)))))))cOC))ccc6)OC)))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9BUF5, Q6B856, Q16236, P25094, O75496, Q9NUW8, P51843, Q06710, n.a., O75469, Q9R1A7, P10275 |
| Iupac Name | (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Target Id | NPT1283, NPT543 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H25NO5 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNJPGOLRFBJNIW-HNNXBMFYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.016 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.633 |
| Synonyms | colchamine, demecolcine |
| Esol Class | Soluble |
| Functional Groups | CNC, c=O, cOC |
| Compound Name | Demecolcine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| 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 | -0.9406304962962972 |
| Inchi | InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1 |
| Smiles | CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)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 Coix Lacryma-Jobi (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Colchicum Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Colchicum Brachyphyllum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Colchicum Luteum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all