O-Methylancistrocladinine
PubChem CID: 11212280
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| Compound Synonyms | O-Methylancistrocladinine, 134984-06-8, Isoquinoline, 5-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-3,4-dihydro-6,8-dimethoxy-1,3-dimethyl-, (3S,5S)-, CHEMBL464727, (3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C26H29NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSHYHGPIMCKDFK-HNNXBMFYSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -7.212 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.896 |
| Compound Name | O-Methylancistrocladinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 419.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.750065683870969 |
| Inchi | InChI=1S/C26H29NO4/c1-14-11-20(29-5)25-17(9-8-10-19(25)28-4)23(14)26-18-12-15(2)27-16(3)24(18)21(30-6)13-22(26)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Racemosa (Plant) Rel Props:Source_db:npass_chem_all