Rel-Chipericumin C
PubChem CID: 57381511
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| Compound Synonyms | Rel-Chipericumin C, CHEMBL2023364 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2'R,3R,3aS,5R,7R,7aR)-3,5',7-trihydroxy-2',3,7-trimethyl-2'-(3-methylbut-2-enyl)-4'-(2-methylpropanoyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,6'-cyclohex-4-ene]-1',3'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C26H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKUFXPNJRZNISB-MWAIESILSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.425 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.436 |
| Compound Name | Rel-Chipericumin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.782920800000001 |
| Inchi | InChI=1S/C26H38O6/c1-14(2)8-10-23(5)20(28)18(19(27)15(3)4)21(29)26(22(23)30)12-17-16(25(7,32)13-26)9-11-24(17,6)31/h8,15-17,29,31-32H,9-13H2,1-7H3/t16-,17+,23+,24-,25-,26-/m1/s1 |
| Smiles | CC(C)C(=O)C1=C([C@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C2)(C)O)C(=O)[C@@](C1=O)(C)CC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients