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Kuhlmannin

PubChem CID: 4412068

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Compound Synonyms Kuhlmannin, 6-hydroxy-7,8-dimethoxy-4-phenylchromen-2-one, 6-Hydroxy-7,8-dimethoxy-4-phenylcoumarin, SPBio_002203, Spectrum_000560, SpecPlus_000638, Spectrum2_001992, Spectrum3_001261, Spectrum4_001594, Spectrum5_000308, BSPBio_002822, KBioGR_002208, KBioSS_001040, SPECTRUM240862, 20972-79-6, DivK1c_006734, CHEMBL1568181, SCHEMBL12062100, KBio1_001678, KBio2_001040, KBio2_003608, KBio2_006176, KBio3_002322, CHEBI:108605, CCG-39477, LMPK12100011, SDCCGMLS-0066486.P001, NCGC00095925-01, NCGC00095925-02, NCGC00178451-01, SR-05000002551, SR-05000002551-1, 6-hydroxy-7,8-dimethoxy-4-phenyl-1-benzopyran-2-one, BRD-K18149487-001-02-8, Q27187527
Topological Polar Surface Area 65.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 440.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00352, P51450, P08684, Q9NPD5, Q9Y6L6
Iupac Name 6-hydroxy-7,8-dimethoxy-4-phenylchromen-2-one
Prediction Hob 1.0
Target Id NPT94, NPT109
Xlogp 2.7
Molecular Formula C17H14O5
Prediction Swissadme 0.0
Inchi Key ABUBCBFUQXIEAU-UHFFFAOYSA-N
Fcsp3 0.1176470588235294
Logs -3.791
Rotatable Bond Count 3.0
Logd 2.912
Compound Name Kuhlmannin
Prediction Hob Swissadme 0.0
Exact Mass 298.084
Formal Charge 0.0
Monoisotopic Mass 298.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 298.29
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.277004618181818
Inchi InChI=1S/C17H14O5/c1-20-16-13(18)8-12-11(10-6-4-3-5-7-10)9-14(19)22-15(12)17(16)21-2/h3-9,18H,1-2H3
Smiles COC1=C(C=C2C(=CC(=O)OC2=C1OC)C3=CC=CC=C3)O
Nring 3.0
Defined Bond Stereocenter Count 0.0