Maysin
PubChem CID: 70698181
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| Compound Synonyms | Maysin, 01O8RT377Y, UNII-01O8RT377Y, CHEBI:70206, 70255-49-1, (6R)-2,6-anhydro-1-deoxy-5-O-(6-deoxy-alpha-D-mannopyranosyl)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)-D-xylo-hex-3-ulose, (6R)-2,6-anhydro-1-deoxy-5-O-(6-deoxy-alpha-D-mannopyranosyl)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-xylo-hex-3-ulose, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one, GLXC-15196, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)chromen-4-one, Q27138546, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,4R)-4-hydroxy-6-methyl-5-oxo-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one, 3-Hexulose, 2,6-anhydro-1-deoxy-5-O-(6-deoxyhexopyranosyl)-6-C-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl)-, XYLO-3-HEXULOSE, 2,6-ANHYDRO-1-DEOXY-5-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-6-C-(2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-6-YL)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3CC(C4CCCCC4)CC(C)C3C2)C(CC2CCCCC2)C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | C[C@@H]O[C@@H][C@H][C@@H]C6=O))O))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))ccO)cccc6O))c=O)cco6)cccccc6)O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1COC(C2CCC3OC(C4CCCCC4)CC(O)C3C2)C(OC2CCCCO2)C1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O14 |
| Scaffold Graph Node Bond Level | O=C1COC(c2ccc3oc(-c4ccccc4)cc(=O)c3c2)C(OC2CCCCO2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKLSYIMLZDYQBJ-CGOKOBCESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.147 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.047 |
| Synonyms | maysin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC, CO[C@H](C)OC, c=O, cO, coc |
| Compound Name | Maysin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 576.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.73982388780488 |
| Inchi | InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](C(=O)[C@@H](O[C@@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O |
| Nring | 5.0 |
| 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 Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all