Shikoccin
PubChem CID: 327536
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| Compound Synonyms | Shikoccin, MLS002701797, DTXSID20316392, NSC302979, 73211-11-7, Isodon Shikokianus compound A, (2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo(11.2.1.04,9)hexadec-1(16)-enyl) acetate, (2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl) acetate, CHEMBL1699228, DTXCID00267515, ISODON SHIKOKIANUS, COMPOUND A, NSC-302979, NCI60_002557, PD011344, SMR001565391 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl) acetate |
| Prediction Hob | 1.0 |
| Target Id | NPT1283 |
| Xlogp | 2.6 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZAHIEIJJDKFRX-UHFFFAOYSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -2.704 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.305 |
| Compound Name | Shikoccin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.648857400000001 |
| Inchi | InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)9-8-19(27-13(2)23)21(3,4)17(22)11-16(24)15(10-14)20(12)26/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3 |
| Smiles | CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Shikokiana (Plant) Rel Props:Source_db:cmaup_ingredients