Lumicolchicine
PubChem CID: 72624
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| Compound Synonyms | Lumicolchicine, EINECS 230-008-1, NSC 56233, NSC 221661, DTXSID00911622, Lumicolchicine (9CI), CHEMBL1742175, DTXCID401340655, 490-24-4, NCGC00016679-01, CAS-6901-14-0, NS00044733 |
|---|---|
| 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 | CC1CCC2C1C1CCCC3CCCCC3C12 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | COC=C[C@@H][C@H]C5=O))C=C4ccCC[C@H]7NC=O)C))))))cccc6OC)))OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lumicolchicine alkaloids |
| Scaffold Graph Node Level | OC1CCC2C1C1CCCC3CCCCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(10R,12S,16R)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H25NO6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C3=C(CCCc4ccccc43)C12 |
| Inchi Key | VKPVZFOUXUQJMW-JCGVRSQUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | beta lumicolchicine, beta-lumicolchicine, beta-lumicolchicone, β-lumicolchicine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, COC1=CCCC1=O, cC1=C(C)CC1, cOC |
| Compound Name | Lumicolchicine |
| Exact Mass | 399.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.168 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 399.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m0/s1 |
| Smiles | CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=C1[C@@H]4[C@H]3C=C(C4=O)OC)OC)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 Autumnale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Colchicum Luteum (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042084; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279