Ponalactone A
PubChem CID: 442079
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| Compound Synonyms | Ponalactone A, 33722-77-9, DTXSID90331734, C09174, (1S,2R,4S,5R,6R,9R,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione, AC1L9C7T, (1S,2R,4S,5R,6R,9R,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo(7.7.1.02,4.06,17.011,16)heptadeca-10,15-diene-7,14-dione, CHEBI:8330, DTXCID40282828, Q27108046 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4S,5R,6R,9R,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KDORDIOOUCRJPK-PAFIYYKWSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -5.495 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.88 |
| Compound Name | Ponalactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4507498000000005 |
| Inchi | InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1 |
| Smiles | CC(C)[C@@H]1C2=C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients