Sculponin E
PubChem CID: 46883148
Connections displayed (default: 10).
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| Compound Synonyms | Sculponin E, CHEMBL1079125 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1S,1'S,4S,4'S,6S,7'R,8R,9R,10'S,12S,13S,13'S,14R,14'S,15'R,16S,17S,17'S,25'R)-6,9,14,15'-tetrahydroxy-7,7,7'-trimethylspiro[3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-17,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2,2',18-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C40H50O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDWMSUVWYLGWMC-XKQNEOBGSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.056 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.94 |
| Compound Name | Sculponin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 738.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.949927400000003 |
| Inchi | InChI=1S/C40H50O13/c1-34(2)21(43)10-23-39(14-48-29(44)26(34)39)25-20(42)9-17-12-37(25,33(47)52-23)31(45)40(17)7-4-18-16-8-19(41)24-36(11-16,28(18)53-40)32(46)51-22-5-6-35(3)13-49-30-27(35)38(22,24)15-50-30/h16-17,19-27,29-30,41-44H,4-15H2,1-3H3/t16-,17-,19-,20-,21+,22+,23+,24-,25-,26-,27-,29-,30+,35+,36+,37+,38+,39+,40+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@H]6C[C@]5(C7=C6CC[C@]8(O7)[C@@H]9C[C@H]([C@@H]1[C@@](C9)(C8=O)C(=O)O[C@@H]2[C@@]11CO[C@H]([C@@H]1C([C@H](C2)O)(C)C)O)O)C(=O)O3)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients