4-O-Methylsaucerneol
PubChem CID: 10030510
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| Compound Synonyms | 4-O-Methylsaucerneol, CHEMBL3105545, 198836-15-6, BDBM50498797, AKOS040735422, (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenoxy]propan-1-ol |
|---|---|
| Topological Polar Surface Area | 84.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q99814, Q16665 |
| Iupac Name | (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT211 |
| Xlogp | 5.6 |
| Molecular Formula | C32H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYXVAMLAJSGCDL-PLCQSOOISA-N |
| Fcsp3 | 0.4375 |
| Logs | -6.384 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.425 |
| Compound Name | 4-O-Methylsaucerneol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4015168000000005 |
| Inchi | InChI=1S/C32H40O8/c1-18-19(2)32(40-31(18)22-10-13-25(35-5)28(16-22)37-7)23-11-14-26(29(17-23)38-8)39-20(3)30(33)21-9-12-24(34-4)27(15-21)36-6/h9-20,30-33H,1-8H3/t18-,19-,20-,30+,31+,32+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)O[C@H](C)[C@@H](C4=CC(=C(C=C4)OC)OC)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all