N-methylstephuline
PubChem CID: 46888612
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| Compound Synonyms | N-methylstephuline, CHEMBL1096481, BDBM50316551 |
|---|---|
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,8S,10S,11S,12S,13S)-4,11,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,13-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT271 |
| Xlogp | 0.5 |
| Molecular Formula | C20H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GAUBYMMEBUOLGW-HMOIBATMSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.655 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.527 |
| Compound Name | N-methylstephuline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 377.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 377.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4678538444444453 |
| Inchi | InChI=1S/C20H27NO6/c1-21-8-7-18-9-12(22)17(25-3)20(26-4)19(18,21)10-14(27-20)11-5-6-13(24-2)16(23)15(11)18/h5-6,12,14,17,22-23H,7-10H2,1-4H3/t12-,14-,17-,18-,19-,20+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@@]4([C@H]([C@H](C3)O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients