(2S,4R)-4,5,10-trihydroxy-2-[(2S)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
PubChem CID: 162845564
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4R)-4,5,10-trihydroxy-2-[(2S)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCGCJXOIYGMTSC-BIIVOSGPSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.541 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.596 |
| Compound Name | (2S,4R)-4,5,10-trihydroxy-2-[(2S)-2-hydroxypropyl]-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 350.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9051026 |
| Inchi | InChI=1S/C17H18O8/c1-6(18)3-7-4-8(19)12-15(22)11-9(20)5-10(24-2)14(21)13(11)16(23)17(12)25-7/h5-8,18-19,22-23H,3-4H2,1-2H3/t6-,7-,8+/m0/s1 |
| Smiles | C[C@@H](C[C@H]1C[C@H](C2=C(C3=C(C(=C2O1)O)C(=O)C(=CC3=O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients