(+)-O-Methylnerinine
PubChem CID: 71459807
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| Compound Synonyms | (+)-O-Methylnerinine, (5aR,7S,11bS,11cS)-7,8,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno(3,4-g)indole, (5aR,7S,11bS,11cS)-7,8,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole, CHEMBL2208205 |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5aR,7S,11bS,11cS)-7,8,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LPEKOSCSUJGQQB-PCFVDWANSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.404 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.524 |
| Compound Name | (+)-O-Methylnerinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 361.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0649848307692316 |
| Inchi | InChI=1S/C20H27NO5/c1-21-9-8-11-6-7-13-15(17(11)21)12-10-14(22-2)18(23-3)19(24-4)16(12)20(25-5)26-13/h6,10,13,15,17,20H,7-9H2,1-5H3/t13-,15-,17-,20+/m1/s1 |
| Smiles | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C(=C4[C@H](O3)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all