(+-)-Carnegine
PubChem CID: 442186
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| Compound Synonyms | (-)-Carnegine, (-)-Pectenine, (+-)-Carnegine, Carnegine, (-)-, Pectenine, (-)-, (S)-(-)-Carnegine, 38221-25-9, UNII-EZM3RAR846, EZM3RAR846, CHEBI:64, Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl-, (1S)-, (1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline, Carnegine (Pectenine, N-Methylsalsolidine), C09375, AP-123/11407085, (S)-6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline, CHEMBL454315, AC1L9CEE, CTK1B5040, CARNEGINE, (S)-, CHEMBL1186208, SCHEMBL19888927, BDBM50014633, BDBM50367917, AKOS030605450, Q27105219, 6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydro-isoquinoline, hydrochloride ((S)-(+)-carnegine) |
|---|---|
| Topological Polar Surface Area | 21.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H19NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HRSIPKSSEVRSPG-VIFPVBQESA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.998 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.705 |
| Compound Name | (+-)-Carnegine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 221.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 221.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7120095999999996 |
| Inchi | InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/t9-/m0/s1 |
| Smiles | C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dolichandrone Stipulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients