alpha-Lumicolchicine
PubChem CID: 632030
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| Compound Synonyms | .alpha.-Lumicolchicine, HPWDTDJUHQAWMO-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2C3CCCC4CCCCC4C3C2C2C1C1C(C)C3C4CCCC5CCCCC5C4C3C12 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | COCC=O)CCC5CC7OC))C=O)CC5C=C4CCCcc7cOC))ccc6)OC)))OC))))))))NC=O)C))))))))))))C=C4CCCcc7cOC))ccc6)OC)))OC))))))))NC=O)C |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Lumicolchicine alkaloids |
| Scaffold Graph Node Level | OC1C2C3CCCC4CCCCC4C3C2C2C1C1C(O)C3C4CCCC5CCCCC5C4C3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-(22-acetamido-6,7,8,17,18,27,28,29-octamethoxy-16,19-dioxo-13-nonacyclo[16.14.0.02,17.03,15.04,14.05,10.020,32.021,31.025,30]dotriaconta-4(14),5,7,9,21(31),25,27,29-octaenyl)acetamide |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H50N2O12 |
| Scaffold Graph Node Bond Level | O=C1C2C3=C(c4ccccc4CCC3)C2C2C1C1C(=O)C3C4=C(c5ccccc5CCC4)C3C12 |
| Inchi Key | HPWDTDJUHQAWMO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | alpha-lumicolchicine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CNC(C)=O, COC, cC1=C(C)CC1, cOC |
| Compound Name | alpha-Lumicolchicine |
| Exact Mass | 798.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.336 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 798.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H50N2O12/c1-17(47)45-21-13-11-19-15-23(51-3)37(53-5)39(55-7)25(19)29-27(21)33-31(29)35-36-32-30-26-20(16-24(52-4)38(54-6)40(26)56-8)12-14-22(46-18(2)48)28(30)34(32)42(50)44(36,58-10)43(35,57-9)41(33)49/h15-16,21-22,31-36H,11-14H2,1-10H3,(H,45,47)(H,46,48) |
| Smiles | CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C5C6C7C(C8=C7C9=C(C(=C(C=C9CCC8NC(=O)C)OC)OC)OC)C(=O)C6(C5(C4=O)OC)OC)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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