Qianhucoumarin B
PubChem CID: 197634
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| Compound Synonyms | Qianhucoumarin B, 152615-14-0, [(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate, DTXSID00165087, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9-(acetyloxy)-9,10-dihydro-10-hydroxy-8,8-dimethyl-, (9S-cis)-, ((9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-9-yl) acetate, DTXCID5087578, HY-N11791, CS-0851552, G89047 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGBFEDHNTNVZGG-ZFWWWQNUSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.65 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.8 |
| Compound Name | Qianhucoumarin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.735711236363637 |
| Inchi | InChI=1S/C16H16O6/c1-8(17)20-15-13(19)12-10(22-16(15,2)3)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3/t13-,15-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients