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Luteolin 7-o-rutinoside

PubChem CID: 10461109

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Compound Synonyms 20633-84-5, Luteolin-7-rutinoside, Luteolin 7-O-rutinoside, Luteolin 7-rutinoside, Scolimoside, Skolimoside, 7-Rutinosylluteolin, MLS002473221, LDM9NL7QUS, luteolin-7-O-beta-rutinoside, SMR001397309, 2-(3,4-dihydroxyphenyl)-5-hydroxy-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]oxychromen-4-one, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-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)oxychromen-4-one, UNII-LDM9NL7QUS, CHEMBL1714943, SCHEMBL23870123, BDBM94850, cid_10461109, DTXSID201313731, HMS2205K19, EX-A6772, HY-N6647, AKOS040733634, DA-75164, FL158250, LUTEOLIN-7-O-.BETA.-D-RUTINOSIDE, MS-30557, CS-0066966, G60943, Luteolin 7-rutinoside, >=95% (LC/MS-ELSD), SR-01000870981, SR-01000870981-2, Luteolin 7-o-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside, LUTEOLIN 7-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one, 2-[3,4-bis(oxidanyl)phenyl]-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-
Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 979.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id O75164, Q9H3R0, Q63470, O75496, Q9H0H5, O94925, Q9P0U3, Q13526
Iupac Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-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]oxychromen-4-one
Prediction Hob 0.0
Target Id NPT532, NPT2725
Xlogp -1.1
Molecular Formula C27H30O15
Prediction Swissadme 0.0
Inchi Key MGYBYJXAXUBTQF-FOBVWLSUSA-N
Fcsp3 0.4444444444444444
Logs -3.516
Rotatable Bond Count 6.0
Logd -0.116
Compound Name Luteolin 7-o-rutinoside
Prediction Hob Swissadme 0.0
Exact Mass 594.158
Formal Charge 0.0
Monoisotopic Mass 594.158
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 594.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.196041161904764
Inchi InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Biebersteinia Orphanidis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Merendera Sobolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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