Sculponeatin C
PubChem CID: 46883441
Connections displayed (default: 10).
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| Compound Synonyms | Sculponeatin C, CHEMBL1081517 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,1'R,4'R,5S,6S,7R,7'S,8'R,9S)-7-hydroxy-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 | 1.2 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWBVQJZXSQDXKU-ZYPWQORTSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.37 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.456 |
| Compound Name | Sculponeatin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8557172000000004 |
| Inchi | InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)25-8-20(13)12-3-4-18(2)7-24-16(26-12)14(18)20/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12-,13-,14-,16+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@@H]1[C@H](O3)OC2)COC(=O)[C@]56[C@H]4[C@@H](C[C@H](C5)C(=C)C6=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Sculponeata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients