This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(2S)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one

PubChem CID: 44563122

Connections displayed (default: 10).
Loading graph...

Compound Synonyms kushenol T, CHEMBL509486, BDBM50377947
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 646.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P56817
Iupac Name (2S)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
Prediction Hob 1.0
Target Id NPT740
Xlogp 4.8
Molecular Formula C25H30O6
Prediction Swissadme 1.0
Inchi Key PMFICSJNAUBMIQ-QRQCRPRQSA-N
Fcsp3 0.4
Logs -3.969
Rotatable Bond Count 7.0
Logd 3.39
Compound Name (2S)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 1.0
Exact Mass 426.204
Formal Charge 0.0
Monoisotopic Mass 426.204
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 426.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -5.345407412903227
Inchi InChI=1S/C25H30O6/c1-14(2)15(9-10-25(3,4)30)11-17-19(27)12-20(28)23-21(29)13-22(31-24(17)23)16-7-5-6-8-18(16)26/h5-8,12,15,22,26-28,30H,1,9-11,13H2,2-4H3/t15-,22+/m1/s1
Smiles CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O
Nring 3.0
Defined Bond Stereocenter Count 0.0