Euparotin acetate
PubChem CID: 5281456
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| Compound Synonyms | EUPAROTIN ACETATE, 10215-89-1, Euparotin, acetate, MLS002701953, CHEBI:4930, CHEMBL404627, NSC104943, [(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-9a-hydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate, AC1NQYHM, DTXSID40415119, NSC-104943, SMR001565535, C09435, Q27106561, [(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetoxy-9a-hydroxy-9-methyl-3-methylene-2-oxo-spiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P11473, Q9UNA4, Q9Y253, P84022, O75496, Q9HC16, Q99700, Q13526, P01215, Q16236, Q9NUW8 |
| Iupac Name | [(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-9a-hydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RGPNOZYPJYBPCP-UPVVJIFBSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.77 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.484 |
| Compound Name | Euparotin acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.583140400000001 |
| Inchi | InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all