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Icariin

PubChem CID: 5318997

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Compound Synonyms Icariin, 489-32-7, Ieariline, CHEBI:78420, UNII-VNM47R2QSQ, VNM47R2QSQ, 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, Icariine, Epimedii herba icariin, MFCD00210516, 3-((6-Deoxymannopyranosyl)oxy)-7-(glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, EPIMEDII HERBA ICARIIN [MI], 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, 4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-, 4H-1-BENZOPYRAN-4-ONE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-, SMR000466309, -Anhydroicaritin, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 4H-1-BENZOPYRAN-4-ONE, 3-((6-DEOXY-ALPHA-L-MANNOPYRANOSYL)OXY)-7-(BETA-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYL-2-BUTEN-1-YL)-, 4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-, 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, Icariin (Standard), Spectrum2_001695, Spectrum3_001130, Spectrum4_001975, Spectrum5_000933, Icariin, analytical standard, BSPBio_002599, KBioGR_002475, MLS000759413, MLS001424083, MLS006011789, SCHEMBL312615, SPECTRUM1505257, SPBio_001650, CHEMBL553204, Icariin, >=94% (HPLC), HY-N0014R, KBio3_002099, DTXSID00964133, HMS2051J13, HMS2235I20, 3-[(6-Deoxy-.alpha.-L-mannopyranosyl)oxy]-7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, BCP18807, EX-A6783, HY-N0014, BBL010487, BDBM50027363, CCG-38780, STK801622, AKOS005614005, CCG-100955, CS-3675, DB12052, MI08119, NC00205, SDCCGMLS-0066754.P001, NCGC00178583-01, 1ST40107, VS-02526, NS00014970, C17555, AB00639912-06, A827628, SR-01000759346, Q5985057, SR-01000759346-4, BRD-K65639003-001-02-5, BRD-K65639003-001-05-8, BRD-K65639003-001-09-0, 4'-O-methyl-8-gamma,gamma-dimethylallylkaempferol-3-rhamnoside-7-glucoside, 3-[(6-Deoxy-?-L-mannopyranosyl)oxy]-7-?-D-glucopyranosyloxy-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5-Hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-(((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one, 5-HYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)-7-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]-4H-CHROMEN-4-ONE, 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one, 610-440-0
Topological Polar Surface Area 234.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1170.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id O76074, P51160, P06746, Q9Y6L6, Q9NPD5, P27695, O75874, n.a., O60341, P0DTD1
Iupac Name 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Target Id NPT273, NPT59
Xlogp 1.7
Molecular Formula C33H40O15
Prediction Swissadme 0.0
Inchi Key TZJALUIVHRYQQB-XLRXWWTNSA-N
Fcsp3 0.4848484848484848
Logs -4.244
Rotatable Bond Count 9.0
Logd 1.11
Compound Name Icariin
Prediction Hob Swissadme 0.0
Exact Mass 676.237
Formal Charge 0.0
Monoisotopic Mass 676.237
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 676.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -4.36840826666667
Inchi InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Carpinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cleistopholis Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Epimedium Brevicornum (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Epimedium Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Epimedium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Scabiosa Succisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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