Mulberrofuran X
PubChem CID: 11798274
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| Compound Synonyms | mulberrofuran X, 7-((2E)-3,7-dimethylocta-2,6-dienyl)-2-((2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl)-1-benzofuran-6-ol, 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-1-benzofuran-6-ol, CHEMBL459623, 329319-22-4 |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-1-benzofuran-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C29H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDAQXXCKXVBBEI-XHLFLETQSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -2.869 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.586 |
| Compound Name | Mulberrofuran X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.026603788235296 |
| Inchi | InChI=1S/C29H34O5/c1-17(2)7-6-8-18(3)9-11-21-24(31)12-10-19-13-25(34-28(19)21)22-14-20(30)15-26-23(22)16-27(33-26)29(4,5)32/h7,9-10,12-15,27,30-32H,6,8,11,16H2,1-5H3/b18-9+/t27-/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C4C[C@@H](OC4=CC(=C3)O)C(C)(C)O)O)/C)C |
| Nring | 4.0 |
| 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