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Columbianetin

PubChem CID: 92201

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Compound Synonyms Columbianetin, 3804-70-4, (+)-columbianetin, (S)-Columbianetin, (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one, CHEBI:437678, 2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylet hyl)-, (S)-, 2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-, (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one, (8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-, MLS000574835, (+)-Columbianetin (Standard), CHEMBL201152, SCHEMBL20356593, HY-N0363R, YRAQEMCYCSSHJG-NSHDSACASA-N, DTXSID401316498, HMS2194A09, HY-N0363, BDBM50361393, AKOS015896771, NCGC00247537-01, DA-52023, MS-23487, SMR000156216, CS-0008912, C19707, Q27225745, (S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one, 8-(1-Hydroxy-1-methylethyl)-8,9-dihydro-2H-furo[2,3-H]chromen-2-one #, 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-(+)-
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 18.0
Isotope Atom Count 0.0
Molecular Complexity 387.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id B2RXH2, P25779, P00352, P00811, P15428, P10253, O89049, P56817, P17405, P63092
Iupac Name (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Prediction Hob 1.0
Target Id NPT48, NPT94, NPT151, NPT60
Xlogp 1.9
Molecular Formula C14H14O4
Prediction Swissadme 1.0
Inchi Key YRAQEMCYCSSHJG-NSHDSACASA-N
Fcsp3 0.3571428571428571
Logs -2.687
Rotatable Bond Count 1.0
Logd 1.696
Compound Name Columbianetin
Prediction Hob Swissadme 1.0
Exact Mass 246.089
Formal Charge 0.0
Monoisotopic Mass 246.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 246.26
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -1.8505355111111108
Inchi InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1
Smiles CC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
Nring 3.0
Defined Bond Stereocenter Count 0.0