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Marmesinin

PubChem CID: 216283

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Compound Synonyms Marmesinin, Ammijin, 495-30-7, Ammajin, (-)-Marmesinin, UNII-1C1VEU88IF, 1C1VEU88IF, NODAKENIN, (-)-, CHEBI:132401, (2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(beta-D-glucopyranosyloxy)-1-m ethylethyl)-2,3-dihydro-, (S)-, (S)-2-(1-(beta-D-Glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2-(1-(beta-D-glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-, (S)-, (S)-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2H-furo[3,2-g]chromen-7(3H)-one, 2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-9][1]benzopyran-2-yl]propan-2-yl beta-D-glucopyranoside, (2S)-2-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-one, 2-((2S)-7-oxo-2,3-dihydro-7H-furo(3,2-9)(1)benzopyran-2-yl)propan-2-yl beta-D-glucopyranoside, (-)-Marmesin b-D-glucoside, (-)-marmesin beta-D-glucoside, (-)-Marmesin I2-D-glucoside, DTXSID70950184, AAA49530, HY-N5110, AKOS040760266, FS-7924, DA-50426, CS-0032421, E87193, Q27225562, 2-(7-Oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-2-yl)propan-2-yl hexopyranoside, (S)-2-(1-(b-D-Glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one, 27497-13-8, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2-(1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1-METHYLETHYL)-2,3-DIHYDRO-, (S)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 135.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1
Np Classifier Class Furocoumarins
Deep Smiles OC[C@H]O[C@@H]OC[C@H]OccC5)cccc6)oc=O)cc6)))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 29.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1
Classyfire Subclass Furanocoumarins
Isotope Atom Count 0.0
Molecular Complexity 650.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.3
Gsk 4 400 Rule False
Molecular Formula C20H24O9
Scaffold Graph Node Bond Level O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3
Prediction Swissadme 0.0
Inchi Key HXCGUCZXPFBNRD-NEDVQNLSSA-N
Silicos It Class Soluble
Fcsp3 0.55
Logs -3.231
Rotatable Bond Count 4.0
Logd 0.501
Synonyms 2'-beta-d-glucopyranosyloxy-marmesine, ammajin, marmesinin
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, c=O, cOC, coc
Compound Name Marmesinin
Prediction Hob Swissadme 0.0
Exact Mass 408.142
Formal Charge 0.0
Monoisotopic Mass 408.142
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 408.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.5001710137931037
Inchi InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1
Smiles CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Coumarins

  • 1. Outgoing r'ship FOUND_IN to/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Ammi Majus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cyclospermum Leptophyllum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114
  • 9. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Hymenidium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Pleurospermum Rivulorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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