Mecambroline
PubChem CID: 5274588
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| Compound Synonyms | Mecambroline, AJ-292/21168036, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-11-ol, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)- |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYAAXURJUVSJEZ-CQSZACIVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.268 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.519 |
| Compound Name | Mecambroline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9394815636363645 |
| Inchi | InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=C(C=C5)O)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients