Egonol-2'''-methyl butanoate
PubChem CID: 56598865
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| Compound Synonyms | egonol-2'''-methyl butanoate, CHEMBL1834810, CHEBI:69550, BDBM50355400, Q27137891, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42275, P22303 |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT204 |
| Xlogp | 5.7 |
| Molecular Formula | C24H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGCSMWCSVJYFBV-HNNXBMFYSA-N |
| Fcsp3 | 0.375 |
| Logs | -7.113 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.538 |
| Compound Name | Egonol-2'''-methyl butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7392892 |
| Inchi | InChI=1S/C24H26O6/c1-4-15(2)24(25)27-9-5-6-16-10-18-13-20(30-23(18)22(11-16)26-3)17-7-8-19-21(12-17)29-14-28-19/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Styrax Obassia (Plant) Rel Props:Source_db:npass_chem_all