Chanoclavine
PubChem CID: 5281381
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| Compound Synonyms | CHANOCLAVINE, Chanoclavine-I, Chanoclavin-I, 2390-99-0, Isochanoclavin, (R,R)-Chanoclavine, Chanoclavine I, 32X6F73RE2, Secaclavin, Secaclavine, (E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol, (2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol, 6,7-Secoergoline-8-methanol, 8,9-didehydro-6-methyl-, (E)-, UNII-32X6F73RE2, CHANOCLAVINE [MI], (-)-CHANOCLAVINE I, Chanoclavine-I, Isochanoclavin, CHEBI:3576, DTXSID50893242, NS00094740, C09131, Q15410883, (R,R)-Chanoclavine, (2E)-2-Methyl-3-[(4R,5R)-1,3,4,5-tetrahydro-4-(methylamino)benz[cd]indol-5-yl]-2-propen-1-ol (ACI), 2-Propen-1-ol, 2-methyl-3-[1,3,4,5-tetrahydro-4-(methylamino)benz[cd]indol-5-yl]-, [4R-[4a,5ss(E)]]- (ZCI), 2-Propen-1-ol, 2-methyl-3-[1,3,4,5-tetrahydro-4ss, 2-PROPEN-1-OL, 2-METHYL-3-((4R,5R)-1,3,4,5-TETRAHYDRO-4-(METHYLAMINO)BENZ(CD)INDOL-5-YL)-, (2E)-, 2-Propen-1-ol, 2-methyl-3-(1,3,4,5-tetrahydro-4-(methylamino)benz(cd)indol-5-yl)-, (4R-(4alpha,5beta(E)))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3CCC(C1)C23 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | CN[C@@H]Ccc[nH]cc5c[C@H]9/C=C/CO))C))))ccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CC2CCCC3NCC(C1)C23 |
| Classyfire Subclass | Clavines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20N2O |
| Scaffold Graph Node Bond Level | c1cc2c3c(c[nH]c3c1)CCC2 |
| Inchi Key | SAHHMCVYMGARBT-HEESEWQSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | chanoclavin-i, chanoclavine, chanoclavines i |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, CNC, CO, c[nH]c |
| Compound Name | Chanoclavine |
| Exact Mass | 256.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 256.339 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 |
| Smiles | C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)NC)/CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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