Argolide
PubChem CID: 14466572
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| Compound Synonyms | ARGOLIDE, (3aS,6E,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca(b)furan-2,9-dione, (3aS,6E,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione, CHEMBL2380796, BDBM50433435, NSC780898, NSC-780898 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P01103 |
| Iupac Name | (3aS,6E,10R,11aR)-6,10-dimethyl-3-methylidene-4,5,8,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBBCIKNHTYTDRA-YYYMEZEWSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.903 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.076 |
| Compound Name | Argolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8600963999999998 |
| Inchi | InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10,12,14H,3-4,6-8H2,1-2H3/b9-5+/t10-,12+,14-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](CC/C(=C/CC1=O)/C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Glabella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all