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Marmesin

PubChem CID: 334704

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Compound Synonyms Marmesin, 13849-08-6, (+)-Marmesin, S-(+)-Marmesin, (S)-Marmesin, (7S)-marmesin, MARMESIN, (+)-, CCRIS 5728, CHEBI:6695, H5D33D6K5D, (S)-2-(2-Hydroxypropan-2-yl)-2H-furo[3,2-g]chromen-7(3H)-one, (2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one, NSC 340840, NSC-340840, UNII-H5D33D6K5D, (S)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (2S)-, CHEMBL442813, HSDB 8478, (2S)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, (+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one, (S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one, (S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-, 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, (2S)-, (+)-Marmesin, (S)-Marmesin, CHEBI:49080, (2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-one, (+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one, (2S)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)chromen-7-one, (S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one, (S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-, S(+)-Marmesin, MFCD01725701, Spectrum_001516, SpecPlus_000918, Spectrum2_000737, Spectrum3_001642, Spectrum4_001701, Spectrum5_000402, Marmesin ((+)-Marmesin), BSPBio_003363, KBioGR_002022, KBioSS_001996, DivK1c_007014, S-(+)-Marmesin (Standard), SPBio_000694, MEGxp0_001933, 2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one #, SCHEMBL12062107, HY-N2176R, KBio1_001958, KBio2_001996, KBio2_004564, KBio2_007132, KBio3_002583, DTXSID001030448, HY-N2176, BDBM50250917, CCG-40145, NSC340840, NSC796156, s3283, AKOS021983162, CS-7901, FM74296, NSC-796156, SDCCGMLS-0066759.P001, AC-35105, DA-65255, MS-23486, NS00094519, C09276, AB00053150-02, BRD-K36377456-001-02-0, Q13847605, 7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (+)-, 7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-, 2-(2-Hydroxy-2-propanyl)-2,3-dihydro-7H-furo(3,2-g)chromen-7-one, 2-(2-HYDROXYPROPAN-2-YL)-2H,3H,7H-FURO[3,2-G]CHROMEN-7-ONE, 7H-Furo[3, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-, (2S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one, (2S)-2-(2-HYDROXYPROPAN-2-YL)-2H,3H,7H-FURO[3,2-G]CHROMEN-7-ONE, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, NCGC00178117-02!(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCC3CC2C1
Np Classifier Class Furocoumarins, Simple coumarins
Deep Smiles O=ccccco6)cccc6)C[C@H]O5)CO)C)C
Heavy Atom Count 18.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1CCC2CC3CCOC3CC2O1
Classyfire Subclass Furanocoumarins
Isotope Atom Count 0.0
Molecular Complexity 387.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P22303, P11511, P56817, Q9Y6L6, Q9NPD5
Iupac Name (2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT204
Xlogp 1.9
Gsk 4 400 Rule True
Molecular Formula C14H14O4
Scaffold Graph Node Bond Level O=c1ccc2cc3c(cc2o1)OCC3
Prediction Swissadme 1.0
Inchi Key FWYSBEAFFPBAQU-LBPRGKRZSA-N
Silicos It Class Soluble
Fcsp3 0.3571428571428571
Logs -2.754
Rotatable Bond Count 1.0
Logd 1.8
Synonyms (+)-marmesin, marmesin, marmesin, (+)-, marmesin,(+)-
Esol Class Soluble
Functional Groups CO, c=O, cOC, coc
Compound Name Marmesin
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
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.8505355111111108
Inchi InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1
Smiles CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Coumarins

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