N-deacetyl-N-formylcolchicine
PubChem CID: 23890
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| Compound Synonyms | Gloriosine, 7411-12-3, N-Formyldeacetylcolchicine, N-Deacetyl-N-formylcolchicine, N-Deacetyl-N-formyl Colchicine, NSC 403142, N-Formyldesacetylcolchicine, Formyldescaetylcolchicine, N-, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide, COLCHICINE, N-DEACETYL-N-FORMYL-, U02803H7OJ, NSC-403142, BRN 2824080, DTXSID80225057, NSC403142, Formamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-, 4-14-00-00942 (Beilstein Handbook Reference), FORMAMIDE, N-((7S)-5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)-, N-((7S)-5,6,7,9-TETRAHYDRO-1,2,3,10-TETRAMETHOXY-9-OXOBENZO(A)HEPTALEN-7-YL)FORMAMIDE, N-Formyl-N-deacetylcolchicine, N-Formyl-Deacetylcolchicine, CHEMBL85710, UNII-U02803H7OJ, GTPL7526, SCHEMBL4069971, DTXCID80147548, CHEBI:138826, FORMYLDESACETYLCOLCHICINE, N-, MFCD00468038, AKOS017343603, CCG-208385, NCGC00163534-01, NCGC00163534-02, PD047744, COLCHICINE IMPURITY A [EP IMPURITY], Gloriosine (N-Deacetyl-N-formyl-colchicin), NS00094808, C19981, G87062, SR-05000002280, Q9268800, SR-05000002280-2, Formamide,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-, Formamide,N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]-, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]formamide, 630-568-0, Formamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C(CCCC3CCCCC32)C1 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | O=CN[C@H]CCcc-cc7cc=O)ccc7))OC)))))))cOC))ccc6)OC)))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q92830, O42275, P81908 |
| Iupac Name | N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23NO6 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDSXDWASQCHADG-HNNXBMFYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.996 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.594 |
| Synonyms | gloriosine, n-formyl-desacetylcolchicine, n-formyl-n-deacetylcolchicine, n-formyldeacetyl colchicine, n-formyldeacetylcolchicine |
| Esol Class | Soluble |
| Functional Groups | CNC=O, c=O, cOC |
| Compound Name | N-deacetyl-N-formylcolchicine |
| 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 | -1.19105062857143 |
| Inchi | InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 |
| Smiles | COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=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 Colchicum Luteum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362140; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Delphinium Consolida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Iphigenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pinus Palustris (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 - 8. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all