rel-(2R,3S)-2,3-Dihydro-3-hydroxy-4,7,8-trimethoxy-alpha,alpha-dimethylfuro(2,3-b)quinoline-2-methanol
PubChem CID: 16062333
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| Compound Synonyms | 934402-65-0, rel-(2R,3S)-2,3-Dihydro-3-hydroxy-4,7,8-trimethoxy-alpha,alpha-dimethylfuro(2,3-b)quinoline-2-methanol, rel-(2R,3S)-2,3-Dihydro-3-hydroxy-4,7,8-trimethoxy-alpha,alpha-dimethylfuro[2,3-b]quinoline-2-methanol, CHEMBL463651, DTXSID001118056, rel-(2R,3S)-2,3-Dihydro-3-hydroxy-4,7,8-trimethoxy-I+/-,I+/--dimethylfuro[2,3-b]quinoline-2-methanol |
|---|---|
| Topological Polar Surface Area | 90.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3S)-2-(2-hydroxypropan-2-yl)-4,7,8-trimethoxy-2,3-dihydrofuro[2,3-b]quinolin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C17H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFSDNXBDTQSQFM-SWLSCSKDSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.608 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.147 |
| Compound Name | rel-(2R,3S)-2,3-Dihydro-3-hydroxy-4,7,8-trimethoxy-alpha,alpha-dimethylfuro(2,3-b)quinoline-2-methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 335.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.147940533333334 |
| Inchi | InChI=1S/C17H21NO6/c1-17(2,20)15-12(19)10-13(22-4)8-6-7-9(21-3)14(23-5)11(8)18-16(10)24-15/h6-7,12,15,19-20H,1-5H3/t12-,15+/m0/s1 |
| Smiles | CC(C)([C@H]1[C@H](C2=C(C3=C(C(=C(C=C3)OC)OC)N=C2O1)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all