Shikonofuran A
PubChem CID: 5321286
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Shikonofuran A, 85022-66-8, [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] acetate, AKOS037514887, FS-7085, DA-77824, 1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-en-1-yl acetate |
|---|---|
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IMZVJDUASUPZQK-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.419 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.196 |
| Compound Name | Shikonofuran A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.039901643478261 |
| Inchi | InChI=1S/C18H20O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17,20-21H,7H2,1-3H3 |
| Smiles | CC(=CCC(C1=COC(=C1)C2=C(C=CC(=C2)O)O)OC(=O)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