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Danshenol A

PubChem CID: 3083514

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Compound Synonyms Danshenol A, 189308-08-5, (1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one, Phenanthro[1,2-b]furan-11(2H)-one, 1,10-dihydro-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-, (1R,10S)-, CHEMBL2261306, Phenanthro(1,2-b)furan-11(2H)-one, 1,10-dihydro-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-, (1R,10S)-, Phenanthro(1,2-b)furan-11(2H)-one, 1,10-dihydro-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-, (1R-trans)-, DTXSID20172334, BDBM50487908, AKOS040761566, FS-7558, DA-52302, HY-122917, CS-0090434, G89179, (1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1H,2H-phenanthro[1,2-b]furan-11-one, 10-Acetonyl-10-hydroxy-1,6-dimethyl-1,2,10,11- tetrahydrophenanthro[1,2-b]furan-11-one
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 636.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P07943
Iupac Name (1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one
Prediction Hob 1.0
Xlogp 3.0
Molecular Formula C21H20O4
Prediction Swissadme 1.0
Inchi Key WQYKPUPMMFGHQW-QKVFXAPYSA-N
Fcsp3 0.3333333333333333
Logs -4.888
Rotatable Bond Count 2.0
Logd 3.099
Compound Name Danshenol A
Prediction Hob Swissadme 1.0
Exact Mass 336.136
Formal Charge 0.0
Monoisotopic Mass 336.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 336.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.9921994000000005
Inchi InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21-/m0/s1
Smiles C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Asphodeline Tenuior (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Bothriocline Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Metzgeria Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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