Secaclavin
PubChem CID: 5374930
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| Compound Synonyms | Secaclavin, Secaclavine, Chanoclavine I, 6,7-Secoergoline-8-methanol, 8,9-didehydro-6-methyl-, (E)-, SCHEMBL10822246, SAHHMCVYMGARBT-UXBLZVDNSA-N, Benz[cd]indole, 2-propen-1-ol deriv., 2-Methyl-3-[4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]-2-propen-1-ol-, (4R-(4alpha,5beta (E)))-, 2-Propen-1-ol, 2-methyl-3-[1,3,4,5-tetrahydro-4-(methylamino)benz[cd]indol-5-yl]-, [4R-[4.alpha.,5.beta.(E)]]-, 2-Propen-1-ol, 2-methyl-3-[1,3,4,5-tetrahydro-4.beta.-(methylamino)benz[cd]indol-5.alpha.-yl]- |
|---|---|
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-3-[4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H20N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | SAHHMCVYMGARBT-UXBLZVDNSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.769 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.029 |
| Compound Name | Secaclavin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 256.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 256.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9615901157894733 |
| 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+ |
| Smiles | C/C(=C\C1C(CC2=CNC3=CC=CC1=C23)NC)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Argyrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Violacea (Plant) Rel Props:Source_db:cmaup_ingredients