Rel-Chipericumin A
PubChem CID: 57381298
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| Compound Synonyms | Rel-Chipericumin A, CHEMBL2023363 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2'S,3R,3aS,3'aS,5R,7R,7aR)-3,7-dihydroxy-2'-(2-hydroxypropan-2-yl)-3,3'a,7-trimethyl-7'-(2-methylpropanoyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,5'-2,3-dihydro-1-benzofuran]-4',6'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEXGIGHVGOKKPI-MQQMKJSOSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -4.085 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.003 |
| Compound Name | Rel-Chipericumin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.656614600000002 |
| Inchi | InChI=1S/C26H38O7/c1-13(2)18(27)17-19(28)26(10-15-14(25(7,32)12-26)8-9-24(15,6)31)21(29)23(5)11-16(22(3,4)30)33-20(17)23/h13-16,30-32H,8-12H2,1-7H3/t14-,15+,16+,23+,24-,25-,26+/m1/s1 |
| Smiles | CC(C)C(=O)C1=C2[C@](C[C@H](O2)C(C)(C)O)(C(=O)[C@@]3(C1=O)C[C@H]4[C@@H](CC[C@@]4(C)O)[C@](C3)(C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients