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Jayacanol

PubChem CID: 637111

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Compound Synonyms Jayacanol, (7R,8R)-5,7-dihydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one, 3-hydroxyminimiflorin, CHEMBL513857
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 738.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a.
Iupac Name (7R,8R)-5,7-dihydroxy-8-(2-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Prediction Hob 1.0
Xlogp 5.0
Molecular Formula C25H26O6
Prediction Swissadme 0.0
Inchi Key TTYWGXALMUZLQM-XUZZJYLKSA-N
Fcsp3 0.32
Logs -2.868
Rotatable Bond Count 3.0
Logd 3.52
Compound Name Jayacanol
Prediction Hob Swissadme 0.0
Exact Mass 422.173
Formal Charge 0.0
Monoisotopic Mass 422.173
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 422.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -5.723009012903225
Inchi InChI=1S/C25H26O6/c1-13(2)9-10-16-22-15(11-12-25(3,4)31-22)19(27)18-20(28)21(29)24(30-23(16)18)14-7-5-6-8-17(14)26/h5-9,11-12,21,24,26-27,29H,10H2,1-4H3/t21-,24+/m0/s1
Smiles CC(=CCC1=C2C(=C(C3=C1O[C@@H]([C@H](C3=O)O)C4=CC=CC=C4O)O)C=CC(O2)(C)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0