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abyssinone IV 4'-OMe ether

PubChem CID: 11995580

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Compound Synonyms CHEMBL470452, abyssinone IV 4'-OMe ether, SCHEMBL12672561, abyssinone-IV-4''-O-methyl ether, BDBM50241797
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 613.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P18031, n.a.
Iupac Name (2S)-7-hydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Target Id NPT178
Xlogp 6.4
Molecular Formula C26H30O4
Prediction Swissadme 0.0
Inchi Key UOOVGAFDYLDFRW-DEOSSOPVSA-N
Fcsp3 0.3461538461538461
Logs -5.106
Rotatable Bond Count 6.0
Logd 4.488
Compound Name abyssinone IV 4'-OMe ether
Prediction Hob Swissadme 0.0
Exact Mass 406.214
Formal Charge 0.0
Monoisotopic Mass 406.214
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 406.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -6.336536400000002
Inchi InChI=1S/C26H30O4/c1-16(2)6-8-18-12-20(13-19(26(18)29-5)9-7-17(3)4)24-15-23(28)22-11-10-21(27)14-25(22)30-24/h6-7,10-14,24,27H,8-9,15H2,1-5H3/t24-/m0/s1
Smiles CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0