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Icariside I

PubChem CID: 5745470

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Compound Synonyms Icariside I, 56725-99-6, ICARISID I, Baohuoside-1, 3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 3,5-Dihydroxy-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)-4H-chromen-4-one, BRN 0072036, Anhydroicaritin-7-O-glucoside, IcarisideI, Icariside-I, icariside 1, Icariside I?, Icariside I (Standard), 3,5,7-Trihydroxy-4'-methoxy-8'-prenylflavone-3-O-alpha-L-rhamnopranoxide, 4-18-00-03374 (Beilstein Handbook Reference), 4H-1-Benzopyran-4-one, 3,5-dihydroxy-7-(beta-D-glucopyranosyloxy)-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-, CHEMBL558499, SCHEMBL4215872, HY-N1939R, DTXSID30205283, IYCPMVXIUPYNHI-WPKKLUCLSA-N, HY-N1939, s3247, AKOS016013487, FI73957, AC-34999, AS-78068, DA-54231, CS-0018250, 3,5-DIHYDROXY-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}CHROMEN-4-ONE
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 891.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp 3.0
Molecular Formula C27H30O11
Prediction Swissadme 0.0
Inchi Key IYCPMVXIUPYNHI-WPKKLUCLSA-N
Fcsp3 0.3703703703703703
Logs -3.689
Rotatable Bond Count 7.0
Logd 1.925
Compound Name Icariside I
Prediction Hob Swissadme 0.0
Exact Mass 530.179
Formal Charge 0.0
Monoisotopic Mass 530.179
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 530.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -4.484540147368422
Inchi InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1
Smiles CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0