Shikonofuran E
PubChem CID: 5321290
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| Compound Synonyms | Shikonofuran E, CHEMBL1944654, [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbut-2-enoate, (1-(5-(2,5-dihydroxyphenyl)furan-3-yl)-4-methylpent-3-enyl) 3-methylbut-2-enoate, BDBM50363753 |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9IGQ6 |
| Iupac Name | [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIIXCJKPPPUPOJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.833 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.785 |
| Compound Name | Shikonofuran E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.094968523076925 |
| Inchi | InChI=1S/C21H24O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,9-12,19,22-23H,8H2,1-4H3 |
| Smiles | CC(=CCC(C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)C=C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all