Taxifolin 3-O-beta-D-xylopyranoside
PubChem CID: 493319
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| Compound Synonyms | 40672-47-7, Taxifolin 3-O-beta-D-xylopyranoside, Taxifolin 3-O-bata-xylopyranoside, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one, CHEBI:75739, Taxifolin 3-O-beta-D-xylopyraside, (+)-taxifolin 3-O-beta-D-xylopyranoside, (2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)chroman-4-one, CHEMBL2332676, Taxifolin3-O-beta-D-xylopyranoside, HY-N1172, AKOS022185443, FS-9867, 3-O-.beta.-Xylopyranosyl-(+)-taxifolin, DA-78221, CS-0016463, Q27145514, (+)-Taxifolin 3-O--D-xylopyranoside, (2R,3R)-(-)-Dihydroquercetin 3-O--D-xylopyranoside, (2R,3R)-Taxifolin-3-D--xylopyranoside, Taxifolin 3-O--D-xylopyranoside, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chroman-4-one, (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-{[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE, (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-xylopyranoside, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-3-(.beta.-D-xylopyranosyloxy)-, (2R,3R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | OcccO)ccc6)O[C@@H][C@H]C6=O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O11 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKSPRKDZNYSFRL-ARLBNVOWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.35 |
| Logs | -3.831 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.182 |
| Synonyms | taxifolin-3-o-beta-d xylopyranosyl-beta-d-arbinopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, cC(C)=O, cO, cOC |
| Compound Name | Taxifolin 3-O-beta-D-xylopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 436.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.2685394129032264 |
| Inchi | InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15+,17-,18-,19+,20+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all