Eupatocunin
PubChem CID: 44444903
Connections displayed (default: 10).
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| Compound Synonyms | EUPATOCUNIN, CHEMBL400238 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4S,6E,9S,10E,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWMHJIFDEKQJQY-FXTSSOPFSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.143 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.657 |
| Compound Name | Eupatocunin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.2650458000000007 |
| Inchi | InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10+/t16-,17+,18-,19?,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/[C@H](C/C=C(/C1O)\C)OC(=O)C)\C)OC(=O)C2=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Semiserratum (Plant) Rel Props:Source_db:cmaup_ingredients