Suksdorfin
PubChem CID: 72414
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| Compound Synonyms | Suksdorfin, 53023-17-9, Saxdorphin, [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate, 3'-O-Acetyl-4'-O-isovaleryl-cis-khellactone, DTXSID60201071, NSC666862, (9R-cis)-9-(Acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl 3-methylbutanoate, [(9R,10S)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate, Butanoic acid, 3-methyl-, 9-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-cis)-, ((9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-f)chromen-10-yl) 3-methylbutanoate, Pyranocoumarin iBuCOO deriv., MLS000574879, CHEMBL68956, SCHEMBL15532093, DTXCID60123562, HMS2194L09, AKOS030503531, NSC-666862, NCGC00247545-01, SMR000156247, HY-123387, 3'-O-Acetyl-4'-O-isopentanoyl-(+)-cis-khellactone, [(9R,10R)-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | B2RXH2, P02791, P83916, P39748, Q99700, Q9NUW8, O94782, Q03431, O95398 |
| Iupac Name | [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT48 |
| Xlogp | 3.2 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLUTZDJBVDPOFE-WOJBJXKFSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.312 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.2 |
| Compound Name | Suksdorfin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0803649142857155 |
| Inchi | InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all