This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-D-mannopyranosyl)-beta-D-glucopyranoside

PubChem CID: 17751019

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Isorhamnetin-3-rutinoside, SCHEMBL1305418, UIDGLYUNOUKLBM-OPUWVCDQSA-N, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-.alpha.-D-mannopyranosyl)-.beta.-D-glucopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 255.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1
Np Classifier Class Flavonols
Deep Smiles COcccccc6O))))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]CO[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))O
Heavy Atom Count 44.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -1.0
Gsk 4 400 Rule False
Molecular Formula C28H32O16
Scaffold Graph Node Bond Level O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key UIDGLYUNOUKLBM-OPUWVCDQSA-N
Silicos It Class Soluble
Fcsp3 0.4642857142857143
Logs -4.331
Rotatable Bond Count 7.0
Logd 0.015
Synonyms isorhamnetin-3-rutinoside, isorhamnetin-3-rutinoside(narcissin)
Esol Class Soluble
Functional Groups CO, CO[C@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc
Compound Name 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-D-mannopyranosyl)-beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 624.169
Formal Charge 0.0
Monoisotopic Mass 624.169
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 624.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.549088509090913
Inchi InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27+,28+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)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