7-Demethoxylegonol-2-methylbutanoate
PubChem CID: 56673143
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| Compound Synonyms | CHEMBL1834811, CHEBI:69551, 7-demethoxylegonol-2-methylbutanoate, BDBM50355401, Q27137893, 3-[2-(1,3-Benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| 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)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT204 |
| Xlogp | 5.7 |
| Molecular Formula | C23H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBOVWBBJDJPNSN-HNNXBMFYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -7.13 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.194 |
| Compound Name | 7-Demethoxylegonol-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.664456571428572 |
| Inchi | InChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)OCCCC1=CC2=C(C=C1)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