Cudraflavanone A
PubChem CID: 21721847
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| Compound Synonyms | cudraflavanone A, CHEMBL220746, (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, BDBM50193719, 2S-2',5,7-Trihydroxy-4',5'-(2,2-dimethylchromeno)-6-prenyl flavanone, (S)-5,7,7''-trihydroxy-2'',2''-dimethyl-6-(3-methylbut-2-enyl)-2,6''-bichroman-4-one, (S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-6-(3-methylbut-2-enyl)chroman-4-one, 87402-92-4 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P35610, O75908, Q64133, P00591, A0A045ISB3, Q05209, Q9Y2R2, P18031, P9WIA1 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1214, NPT2584, NPT3997, NPT178 |
| Xlogp | 5.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPMCEWWRVJLSLM-NRFANRHFSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.977 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.917 |
| Compound Name | Cudraflavanone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.849009012903227 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-6-15-17(26)11-22-23(24(15)29)19(28)12-21(30-22)16-9-14-7-8-25(3,4)31-20(14)10-18(16)27/h5,7-11,21,26-27,29H,6,12H2,1-4H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all