hyperione A, (rel)-
PubChem CID: 50899859
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| Compound Synonyms | hyperione A, (rel)-, CHEBI:70392, Q27138731 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1,3-benzodioxol-5-yl-[(3R,5R)-5-(1,3-benzodioxol-5-yl)oxolan-3-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USTIGIXBHGGRBQ-CZUORRHYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -5.651 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.156 |
| Compound Name | hyperione A, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.814552200000001 |
| Inchi | InChI=1S/C19H16O6/c20-19(12-2-4-15-18(6-12)25-10-23-15)13-7-16(21-8-13)11-1-3-14-17(5-11)24-9-22-14/h1-6,13,16H,7-10H2/t13-,16-/m1/s1 |
| Smiles | C1[C@H](CO[C@H]1C2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=C(C=C4)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients