Shikonofuran D
PubChem CID: 5321289
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| Compound Synonyms | Shikonofuran D, CHEMBL1946216, [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate, (1-(5-(2,5-dihydroxyphenyl)furan-3-yl)-4-methylpent-3-enyl) 2-methylpropanoate, BDBM50363754 |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| 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] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXGBJXJKCPQSQI-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.675 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.01 |
| Compound Name | Shikonofuran D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.774723400000001 |
| Inchi | InChI=1S/C20H24O5/c1-12(2)5-8-18(25-20(23)13(3)4)14-9-19(24-11-14)16-10-15(21)6-7-17(16)22/h5-7,9-11,13,18,21-22H,8H2,1-4H3 |
| Smiles | CC(C)C(=O)OC(CC=C(C)C)C1=COC(=C1)C2=C(C=CC(=C2)O)O |
| 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