Shikonin propionate
PubChem CID: 3069073
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Shikonin propionate, 84272-99-1, BRN 5605391, 1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-1-(1-oxopropoxy)-3-pentenyl)-, 5,8-Dihydroxy-2-(4-methyl-1-(1-oxopropoxy)-3-pentenyl)-1-,4-naphthalenedione, SCHEMBL8851639, [1-(5,8-Dihydroxy-1,4-dioxo-naphthalen-2-yl)-4-methyl-pent-3-enyl]pro panoate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLBQFLWCDFTEQG-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.177 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.981 |
| Compound Name | Shikonin propionate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2829506 |
| Inchi | InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3 |
| Smiles | CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)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