[(3aR,4R,6R,6aR,7R,9aS,9bS)-7,9a-dihydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 10384889
Connections displayed (default: 10).
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| Compound Synonyms | EUPAROTIN, CHEMBL518194 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,6R,6aR,7R,9aS,9bS)-7,9a-dihydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ADBOAFOIAMBXJT-CZNBXQLSSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.561 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.543 |
| Compound Name | [(3aR,4R,6R,6aR,7R,9aS,9bS)-7,9a-dihydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.095411000000001 |
| Inchi | InChI=1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5+/t12-,13-,14-,15+,16+,19+,20-/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)O |
| Nring | 4.0 |
| 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 Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all