Oidiolactone A
PubChem CID: 9948974
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| Compound Synonyms | Oidiolactone A, (1S,2R,4S,5S,10S,14S,17R)-5-methoxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione, (1S,2R,4S,5S,10S,14S,17R)-5-methoxy-10,14-dimethyl-3,6,16-trioxapentacyclo(8.6.1.02,4.04,9.014,17)heptadec-8-ene-7,15-dione, 90578-11-3, CHEMBL519268, CHEBI:202876 |
|---|---|
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4S,5S,10S,14S,17R)-5-methoxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCIBPFWQFKTGGR-AGZKKFAISA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.374 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.12 |
| Compound Name | Oidiolactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5413142000000004 |
| Inchi | InChI=1S/C17H20O6/c1-15-5-4-6-16(2)11(15)10(22-13(16)19)12-17(23-12)8(15)7-9(18)21-14(17)20-3/h7,10-12,14H,4-6H2,1-3H3/t10-,11+,12+,14-,15+,16-,17-/m0/s1 |
| Smiles | C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5(C2=CC(=O)O[C@@H]5OC)O4)OC3=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients