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Vitamin P

PubChem CID: 5293655

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Compound Synonyms Vitamin P, Osyritin, Quercetin-3-o-rutinose, DL-Rutin, Rutosid, 949926-49-2, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one, 10163-13-0, Venoruton, NSC9220, Ilixathin, 1558680-22-0, Myrticalorin, Myticolorin, Rutinoside, .beta.-, Rutin, cadmium deriv., 3-Rhamnoglycosylquercetin, Quercetin 3-rhamnoglycoside, Quercetol 3-rhamnoglucodide, SCHEMBL23244, Quercetin-3.beta.-rutinoside, CHEMBL32579, SCHEMBL3764184, SCHEMBL21424757, CHEBI:91643, DTXSID70859300, BDBM237184, HMS3393B06, HMS3651K20, CCA52535, Quercetin 3-O-.beta.-D-rutinoside, NSC827563, STK682155, STL455123, AKOS001581212, AKOS021617510, NSC-408168, NSC-827563, SMP2_000101, NCGC00017207-02, NCGC00142380-01, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{3,4,5-trihydroxy-6-[(3,4,5-trihydroxy -6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methyl](2H-3,4,5,6-tetrahydropyr an-2-yloxy)}chromen-4-one, Q1, 3,4',5,7-Pentahydroxyflavone-3-rutinoside, Flavone-3-rutinoside, 3,3',4',5,7-pentahydroxy, BRD-A34907681-001-01-7, Q27163468, B0005-190152, Flavone,3',4',5,7-pentahydroxy-, 3-(O-rhamnosylglucoside), Quercetin, 3-(6-O-.alpha.-L-rhamnopyranosyl-.beta.-D-glucopyranoside), Rutinoside,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl, Quercetin, 3-(6-0-(6-deoxy-.alpha.-L-mannopyranosyl-.beta.-D-glucopyranoside), WLN: T66 BO EVJ CR CQ DQ & GQ IQ DO-BT6OTJ CQ DQ EQ F1O-BT6OTJ CQ DQ EQ F1, 2-(3,4-dihydroxyphenyl)-4,5-dihydroxy-7-oxo-7H-chromen-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyltetrahydro-2H-2-pyranyloxymethyl)tetrahydro-2H-2-pyranyloxy)-4H-4-chromenone, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-[(3,4,5-TRIHYDROXY-6-{[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]METHYL}OXAN-2-YL)OXY]-4H-CHROMEN-4-ONE, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside #
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 266.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1
Np Classifier Class Flavonols
Deep Smiles OcccO)ccc6)occc6=O))OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O)))))))cccccc6)O))O
Heavy Atom Count 43.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1
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 0.0
Uniprot Id B2RXH2, P10636, P08684, Q9UBT6, P27695
Iupac Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
Nih Violation False
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT48, NPT51, NPT109
Xlogp -1.3
Is Pains True
Gsk 4 400 Rule False
Molecular Formula C27H30O16
Scaffold Graph Node Bond Level O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key IKGXIBQEEMLURG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4444444444444444
Logs -3.928
Rotatable Bond Count 6.0
Logd 0.695
Synonyms osyritin
Esol Class Soluble
Functional Groups CO, COC(C)OC, c=O, cO, cOC(C)OC, coc
Compound Name Vitamin P
Prediction Hob Swissadme 0.0
Exact Mass 610.153
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 610.153
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 610.5
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 -2.332779037209306
Inchi InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
Smiles CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)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

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