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Abyssinone V 4'-methyl ether

PubChem CID: 6548074

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Compound Synonyms Abyssinone V 4'-methyl ether, 4-Methylabyssinone V, 201480-12-8, 4'-O-Methylabyssinone V, CHEMBL470249, (2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one, 5,7-Dihydroxy-4'-methoxy-3',5'-diprenylflavanone, Isosakuranetin, derivative of, abyssinone-V-4''-O-methyl ether, cid_15382621, DTXSID701346971, BDBM50241796, LMPK12140349, AKOS040735404, AM-573/21176001, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-, (2S)-
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 645.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a., P18031
Iupac Name (2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Target Id NPT178
Xlogp 6.6
Molecular Formula C26H30O5
Prediction Swissadme 0.0
Inchi Key JHEBMTRMMJXPTM-QHCPKHFHSA-N
Fcsp3 0.3461538461538461
Logs -4.052
Rotatable Bond Count 6.0
Logd 4.352
Compound Name Abyssinone V 4'-methyl ether
Prediction Hob Swissadme 0.0
Exact Mass 422.209
Formal Charge 0.0
Monoisotopic Mass 422.209
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 422.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -6.571081812903227
Inchi InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1
Smiles CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0