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Ononin

PubChem CID: 442813

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Compound Synonyms Ononin, 486-62-4, Formononetin glucoside, Formononetin 7-O-glucoside, formononetin-7-O-glucoside, Ononoside, 4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside, Formononetin-7-O-beta-D-glucopyranoside, CHEBI:7775, UNII-Z0Z637970U, Formononetin 7-glucoside, Z0Z637970U, formononetin 7-O-beta-glucoside, 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, ONONIN (USP-RS), ONONIN [USP-RS], 4H-1-Benzopyran-4-one,7-(b-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-, Formononetin 7-O-beta-D-glucopyranoside, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-, 3-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one, Ononin (Standard), 3-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, ONONIN [MI], Glucosyl-7-O-Formononetin, MLS002473151, SCHEMBL240476, CHEMBL465980, MEGxp0_000395, 7Beta-(Glucosyloxy)Formonometin, ACon1_000463, HY-N0270R, DTXSID70964089, HMS2225H24, Ononin, >=99.0% (TLC), HY-N0270, BDBM50409313, s9113, AKOS037514760, CCG-269009, CS-3719, FO65770, FORMONONETIN 7-O-beta-D-GLUCOSIDE, NCGC00169054-01, NCGC00169054-02, AS-72370, ONONIN (CONSTITUENT OF ASTRAGALUS), SMR001397243, FORMONONETIN 7-O-.BETA.-D-GLUCOSIDE, NS00097646, ONONIN (CONSTITUENT OF ASTRAGALUS) [DSC], FORMONONETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE, Q7094502, BRD-K86699891-001-01-1, 7-(beta-GLUCOSYLOXY)-3-(4-METHOXYPHENYL)ISOFLAVONE, 7-HYDROXY-4'-METHOXYISOFLAVONE-7-O-beta-D-GLUCOSIDE, Ononin, United States Pharmacopeia (USP) Reference Standard, 7-(.BETA.-GLUCOSYLOXY)-3-(4-METHOXYPHENYL)ISOFLAVONE, 7-HYDROXY-4'-METHOXYISOFLAVONE-7-O-.BETA.-D-GLUCOSIDE, 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl .beta.-D-glucopyranoside
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 135.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21
Np Classifier Class Isoflavones
Deep Smiles OC[C@H]O[C@@H]Occcccc6)occc6=O))cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 31.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21
Classyfire Subclass Isoflavonoid o-glycosides
Isotope Atom Count 0.0
Molecular Complexity 659.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P05091, P51151, O15118, Q16236, P04637, Q96QE3, Q9UNA4, P08659, P15121, P38398, P60568, P0DTD1, n.a.
Iupac Name 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT537, NPT538
Xlogp 1.0
Gsk 4 400 Rule False
Molecular Formula C22H22O9
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key MGJLSBDCWOSMHL-MIUGBVLSSA-N
Silicos It Class Soluble
Fcsp3 0.3181818181818182
Logs -4.116
Rotatable Bond Count 5.0
Logd 1.727
Synonyms formononetin 7-o-glucoside, ononin
Esol Class Soluble
Functional Groups CO, c=O, cOC, cO[C@@H](C)OC, coc
Compound Name Ononin
Prediction Hob Swissadme 0.0
Exact Mass 430.126
Formal Charge 0.0
Monoisotopic Mass 430.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 430.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.686471283870968
Inchi InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Smiles COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Isoflavonoids

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