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(-)-Nicolaioidesin B

PubChem CID: 637029

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Compound Synonyms (-)-nicolaioidesin B, (2,6-dihydroxy-4-methoxyphenyl)-[(1R,5S,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone, (2,6-dihydroxy-4-methoxyphenyl)-((1R,5S,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl)methanone, CHEMBL252525
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 629.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id P47199
Iupac Name (2,6-dihydroxy-4-methoxyphenyl)-[(1R,5S,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
Prediction Hob 1.0
Xlogp 6.0
Molecular Formula C26H30O4
Prediction Swissadme 0.0
Inchi Key CIQQYRZTKOGULG-PQNGQFLHSA-N
Fcsp3 0.3461538461538461
Logs -3.778
Rotatable Bond Count 6.0
Logd 4.506
Compound Name (-)-Nicolaioidesin B
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 3.0
Total Bond Stereocenter Count 0.0
Esol -6.015236400000001
Inchi InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(24(20)18-8-6-5-7-9-18)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21-,24-/m1/s1
Smiles CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3O)OC)O
Nring 3.0
Defined Bond Stereocenter Count 0.0