Mulberrofuran Z
PubChem CID: 10743213
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| Compound Synonyms | mulberrofuran Z, 5-(4-((2E)-3,7-dimethylocta-2,6-dienyl)-6-hydroxy-5-methoxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol, 5-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol, CHEMBL459624, 329319-24-6 |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C30H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXPANDQTASJGIX-RGVLZGJSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.258 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.825 |
| Compound Name | Mulberrofuran Z |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.936143457142857 |
| Inchi | InChI=1S/C30H36O5/c1-18(2)8-7-9-20(5)11-13-23-25-16-28(35-29(25)17-27(33)30(23)34-6)24-14-21(31)15-26(32)22(24)12-10-19(3)4/h8,10-11,14-17,31-33H,7,9,12-13H2,1-6H3/b20-11+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC2=C1C=C(O2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)OC)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all