Sculponeatin J
PubChem CID: 44566904
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| Compound Synonyms | sculponeatin J, (1S,4'R,5S,6S,8'R,9R)-4'-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,9'-6,10-dioxatricyclo(5.2.1.04,8)decane)-2,11-dione, (1S,4'R,5S,6S,8'R,9R)-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2,11-dione, CHEMBL517010, 477529-69-4 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4'R,5S,6S,8'R,9R)-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGHUWBCJSRMGIQ-MORZHRHFSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.687 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.281 |
| Compound Name | Sculponeatin J |
| Prediction Hob Swissadme | 0.0 |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6007234000000006 |
| Inchi | InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)24-9-20(12)13-5-6-18(2)8-23-16(25-13)14(18)20/h11-14,16H,1,3-9H2,2H3/t11-,12-,13?,14-,16?,18+,19+,20-/m1/s1 |
| Smiles | C[C@@]12CCC3[C@@]4([C@@H]1C(O3)OC2)COC(=O)[C@]56[C@H]4CC[C@H](C5)C(=C)C6=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients