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Didymin

PubChem CID: 16760075

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Compound Synonyms Didymin, 14259-47-3, Neoponcirin, Didymine, Isosakuranetin-7-O-rutinoside, 02Q5OS3TU3, Isosakuranetin-7-beta-rutinoside, EINECS 238-139-6, (S)-7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one, Isosakuranetin 7-rutinoside, UNII-02Q5OS3TU3, (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one, CITRIFOLIOL-7-O-RUTINOSIDE, DIDYMIN (USP-RS), DIDYMIN [USP-RS], Isosakuranetin 7-O-rutinoside, 4'-METHOXY-5,7-DIHYDROXYFLAVANONE 7-O-RUTINOSIDE, (S)-7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one, Didymin (Standard), MFCD00151177, Isosakuranetin-7-rutinoside, Didymin, analytical standard, Iso-sakuranetin-7-putinoside, SCHEMBL497764, EX-A8002X, HY-N2068R, DTXSID90931536, CHEBI:176179, RMCRQBAILCLJGU-HIBKWJPLSA-N, HY-N2068, MSK40168, s9235, AKOS016010158, CCG-270180, FD74159, NCGC00163539-01, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (S)-, AC-34874, AS-75739, DA-62857, CS-0018573, DidyminIsosakuranetin-7-O-rutinoside, Didymine, SR-05000002279, SR-05000002279-2, Q63399321, Z3235033284, FLAVANONE, 5,7-DIHYDROXY-4'-METHOXY-, 7beta-RUTINOSIDE, FLAVANONE, 5,7-DIHYDROXY-4'-METHOXY-, 7.BETA.-RUTINOSIDE, (2S)-5-HYDROXY-2-(4-METHOXYPHENYL)-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE, (2S)-7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, (2S)-7-((6-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, (S)-5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one, (S)-5-hydroxy-2-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one, 238-139-6, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-METHOXYPHENYL)-, (2S)-, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-METHOXYPHENYL)-, (S)-, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-beta-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(4-METHOXYPHENYL)-, (2S)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 214.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12
Np Classifier Class Flavanones
Deep Smiles COcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O[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
Heavy Atom Count 42.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 900.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.7
Gsk 4 400 Rule False
Molecular Formula C28H34O14
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21
Prediction Swissadme 0.0
Inchi Key RMCRQBAILCLJGU-HIBKWJPLSA-N
Silicos It Class Soluble
Fcsp3 0.5357142857142857
Logs -3.42
Rotatable Bond Count 7.0
Logd 4.034
Synonyms neoponcirin
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC
Compound Name Didymin
Prediction Hob Swissadme 0.0
Exact Mass 594.195
Formal Charge 0.0
Monoisotopic Mass 594.195
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 594.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.859937771428574
Inchi InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/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=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
Nring 7.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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