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Arctigenin, (+)-

PubChem CID: 28125531

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Compound Synonyms (+)-Arctigenin, Arctigenin, (+)-, Arctigenin, trans-(+)-, UNII-695QU32V04, 695QU32V04, 84413-77-4, 2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S,4S)-, 2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S-trans)-, DTXSID50233381, MLS002473154, CHEMBL369142, DTXCID50155872, HMS2198I14, SMR001397246, Q27264317, (3S,4S)-4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
Topological Polar Surface Area 74.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 483.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P51151, O15118, Q9UNA4, P84022, Q99700, P43220, Q9NUW8
Iupac Name (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Prediction Hob 1.0
Target Id NPT537, NPT538
Xlogp 3.6
Molecular Formula C21H24O6
Prediction Swissadme 1.0
Inchi Key NQWVSMVXKMHKTF-CVEARBPZSA-N
Fcsp3 0.3809523809523809
Logs -4.205
Rotatable Bond Count 7.0
Logd 3.327
Compound Name Arctigenin, (+)-
Prediction Hob Swissadme 1.0
Exact Mass 372.157
Formal Charge 0.0
Monoisotopic Mass 372.157
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 372.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.277574288888889
Inchi InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m1/s1
Smiles COC1=C(C=C(C=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0