Rutarin
PubChem CID: 442149
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| Compound Synonyms | Rutarin, 20320-81-4, UNII-NBL6IC1992, Campesenin, NBL6IC1992, (2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one, CHEBI:69039, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl beta-D-glucopyranoside, (2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-9-yl beta-D-glucopyranoside, 2-(2-Hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, S-, C09309, (2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-9-yl beta-D-glucopyranoside, (2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo(3,2-g)chromen-9-yl beta-D-glucopyranoside, (2S)-2-(2-hydroxypropan-2-yl)-9-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrofuro(3,2-g)chromen-7-one, 9-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one, 9-(beta-D-glucopyranosyloxy)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one, DTXSID80942474, (2S)-2-(1-hydroxy-1-methyl-ethyl)-9-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2,3-dihydrofuro(3,2-g)chromen-7-one, (2S)-2-(1-hydroxy-1-methyl-ethyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one, DA-67324, NS00094525, E87169, 2-(2-Hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl hexopyranoside, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-(BETA-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, S- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCC3C(CC3CCCCC3)C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | OC[C@H]O[C@@H]OccO[C@@H]Cc5ccc9oc=O)cc6)))))))))CO)C)C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3C(OC3CCCCO3)C2O1 |
| Classyfire Subclass | Coumarin glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(c(OC4CCCCO4)c2o1)OCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWWFVRMFYKPZNE-VVIWCBLHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Logs | -2.669 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.28 |
| Synonyms | campesenin, rutarin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Rutarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2317590666666667 |
| Inchi | InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1 |
| Smiles | CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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 | Coumarins |
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