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8-Hydroxybergapten

PubChem CID: 3083726

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Compound Synonyms 8-Hydroxybergapten, 1603-47-0, 9-HYDROXY-4-METHOXY-PSORALEN, 9-Hydroxy-4-methoxypsoralen, 9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one, KBZ9E8KHG6, UNII-KBZ9E8KHG6, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-4-methoxy-, CHEMBL1934069, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-4-methoxy-, 9-Hydroxybergapten, 9-Hydroxy-5-methoxypsoralen, 5-Methoxy-8-hydroxy-psoralen, SCHEMBL6361059, MVJHUMZXIJPVHV-UHFFFAOYSA-, DTXSID20166854, CHEBI:174187, MVJHUMZXIJPVHV-UHFFFAOYSA-N, HY-N6010, BDBM50361383, AKOS000277887, DA-50016, MS-23324, PD158111, CS-0032148, NS00123608, 9-hydroxy-4-methoxyuro[3,2-g]chromen-7-one, C22445, E88624, 9-hydroxy-5-methoxy-2H-furo[3,2-g]chromen-2-one, 4-METHOXY-9-OXIDANYL-FURO(3,2-G)CHROMEN-7-ONE, 9-Hydroxy-4-methoxy-7H-Furo(3,2-g)(1)benzopyran-7-one, 9-HYDROXY-4-METHOXY-7H-FURO[3,2-G]CHROMEN-7-ONE, 9-Hydroxy-4-methoxyfuro[3,2-g][1]benzopyran-7-one, 9CI, 5-Benzofuranacrylic acid, 6,7-dihydroxy-4-methoxy-, delta-lactone, InChI=1/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 68.9
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCC3CC2C1
Np Classifier Class Furocoumarins
Deep Smiles COccccc=O)oc6ccc%10cco5)))))O
Heavy Atom Count 17.0
Classyfire Class Coumarins and derivatives
Description Isolated from Casimiroa edulis (Mexican apple). 9-Hydroxy-4-methoxypsoralen is found in wild celery and pomes.
Scaffold Graph Node Level OC1CCC2CC3CCOC3CC2O1
Classyfire Subclass Furanocoumarins
Isotope Atom Count 0.0
Molecular Complexity 353.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P56817
Iupac Name 9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one
Prediction Hob 1.0
Class Coumarins and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.9
Superclass Phenylpropanoids and polyketides
Subclass Furanocoumarins
Gsk 4 400 Rule True
Molecular Formula C12H8O5
Scaffold Graph Node Bond Level O=c1ccc2cc3ccoc3cc2o1
Prediction Swissadme 0.0
Inchi Key MVJHUMZXIJPVHV-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0833333333333333
Logs -3.214
Rotatable Bond Count 1.0
State Solid
Logd 1.891
Synonyms 5-Methoxy-8-hydroxy-psoralen, 8-Hydroxy-5-methoxypsoralen, 8-Hydroxybergapten, 9-Hydroxy-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one, 9-Hydroxy-4-methoxyfuro[3,2-g][1]benzopyran-7-one, 9CI, 9-Hydroxy-4-methoxypsoralen, 9-Hydroxy-5-methoxypsoralen, 9-Hydroxybergapten, Carbonyl selenide, 9-Hydroxy-4-methoxyfuro[3,2-g][1]benzopyran-7-one, 9ci, 9-hydroxy-4-methoxypsoralen, 9-oh-4-ome-psoralen
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name 8-Hydroxybergapten
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 232.037
Formal Charge 0.0
Monoisotopic Mass 232.037
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 232.19
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -1.9306665529411764
Inchi InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3
Smiles COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 5-methoxypsoralens
Np Classifier Superclass Coumarins

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amomum Reticulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Talwaniana (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Caralluma Russeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cyclospermum Leptophyllum (Plant) Rel Props:Reference:ISBN:9788185042114
  • 11. Outgoing r'ship FOUND_IN to/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Helianthus Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788185042114
  • 19. Outgoing r'ship FOUND_IN to/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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