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Rhoifolin

PubChem CID: 5282150

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Compound Synonyms Rhoifolin, 17306-46-6, Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-Neohesperidoside, Apigenin-7-O-rhamnoglucoside, CHEBI:31227, K86F9AKS2A, RHIOFOLEN, Apigenin-7-O-neohesperidoside, EINECS 241-335-4, MFCD00016773, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, UNII-K86F9AKS2A, NSC 649413, RHOIFOLIN [USP-RS], 7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one, 7-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, NSC-649413, APIGENIN 7-O-.BETA.-D-NEOHESPERIDOSIDE, RHOIFOLIN (USP-RS), 4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside, 4H-1-BENZOPYRAN-4-ONE, 7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-, 7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one, 7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, 7-((2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, 7-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, 7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, Rhoifolin (Standard), Spectrum_001547, SpecPlus_000505, 4',5,7-trihydroxyflavone-7-rhamnoglucoside, Spectrum2_001641, Spectrum3_001920, Spectrum4_001919, Spectrum5_000638, BSPBio_003520, KBioGR_002545, KBioSS_002027, Apigenin 7-O-b-D-rutinoside, DivK1c_006601, SCHEMBL118911, SPECTRUM1504075, SPBio_001761, CHEMBL395990, Apigenin 7-O-I2-D-rutinoside, Apigenin 7-O-beta-D-rutinoside, HY-N0755R, KBio1_001545, KBio2_002027, KBio2_004595, KBio2_007163, KBio3_003025, DTXSID10938284, RPMNUQRUHXIGHK-PYXJVEIZSA-N, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(-L-rhamnopyranosyl)-beta-D-glucopyranoside, HY-N0755, BDBM50587668, CCG-38761, s9084, AKOS037514818, OA65402, SDCCGMLS-0066828.P001, NCGC00178013-01, 1ST40167, AC-34965, AS-74974, DA-57432, APIGENIN 7-O-BETA-D-NEOHESPERIDOSIDE, CS-0009783, Apigenin 7-O-neohesperidoside, >=99.0% (HPLC), Q3429675, BRD-K23327891-001-02-3, BRD-K23327891-001-03-1, 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]-oxy]-5-hydroxy-2-(4-hydroxyphenyl)-, 7-((2-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one, 7-((2-O-(6-Deoxy-I+--L-mannopyranosyl)-I2-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 225.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12
Np Classifier Class Flavones
Deep Smiles OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 41.0
Classyfire Class Flavonoids
Description Apigenin 7-o-beta-d-rutinoside, also known as rhoifolin or apigenin-7-O-rhamnoglucoside, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Apigenin 7-o-beta-d-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Apigenin 7-o-beta-d-rutinoside can be found in carrot, orange mint, and wild carrot, which makes apigenin 7-o-beta-d-rutinoside a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 939.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a., P80457, P35354, O42275, P81908, Q9Y6L6, Q9NPD5
Iupac Name 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.2
Gsk 4 400 Rule False
Molecular Formula C27H30O14
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key RPMNUQRUHXIGHK-PYXJVEIZSA-N
Silicos It Class Soluble
Fcsp3 0.4444444444444444
Logs -3.898
Rotatable Bond Count 6.0
Logd 0.114
Synonyms apigenin 7-o-neohesperidoside, apigenin-7-o-rhamnoglucoside, rhoifolin
Esol Class Soluble
Functional Groups CO, CO[C@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Rhoifolin
Prediction Hob Swissadme 0.0
Exact Mass 578.164
Formal Charge 0.0
Monoisotopic Mass 578.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 578.5
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 -2.67702308780488
Inchi InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)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

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788185042053
  • 13. Outgoing r'ship FOUND_IN to/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Glinus Lotoides (Plant) Rel Props:Reference:ISBN:9770972795006
  • 19. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Indigofera Oblongifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300
  • 21. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Ligustrum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9770972795006
  • 25. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Rhus Succedanea (Plant) Rel Props:Reference:ISBN:9780387706375
  • 30. Outgoing r'ship FOUND_IN to/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Swertia Paniculata (Plant) Rel Props:Reference:ISBN:9788185042114
  • 32. Outgoing r'ship FOUND_IN to/from Turpinia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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