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Rosmaquinone

PubChem CID: 23243691

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Compound Synonyms rosmaquinone, (1R,8S,9S,10S)-8-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione, 121927-71-7, (1R,8S,9S,10S)-8-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2(7),5-diene-3,4,15-trione, CHEMBL1079895, SCHEMBL23928700, AKOS040736140, FS-7407, HY-111900, CS-0093557
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 80.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2CC3CC(C)C4(CCCCC34)C2C1C
Np Classifier Class Abietane diterpenoids
Deep Smiles O[C@H]C=CC=O)C=O)C=C6)CC)C)))))[C@@][C@@H][C@@H]6OC5=O))))CC)C)CCC6
Heavy Atom Count 25.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2CC3OC(O)C4(CCCCC34)C2C1O
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 769.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,8S,9S,10S)-8-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.1
Gsk 4 400 Rule True
Molecular Formula C20H24O5
Scaffold Graph Node Bond Level O=C1C=CC2=C(C1=O)C13CCCCC1C(C2)OC3=O
Prediction Swissadme 1.0
Inchi Key IQNNDXVLTVLXLJ-FORWCCJISA-N
Silicos It Class Soluble
Fcsp3 0.65
Logs -3.908
Rotatable Bond Count 1.0
Logd 2.354
Synonyms rosmaquinone
Esol Class Soluble
Functional Groups CC1=CC(C)=C(C)C(=O)C1=O, CO, COC(C)=O
Compound Name Rosmaquinone
Prediction Hob Swissadme 1.0
Exact Mass 344.162
Formal Charge 0.0
Monoisotopic Mass 344.162
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 344.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.2512233999999998
Inchi InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,22H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1
Smiles CC(C)C1=CC2=C(C(=O)C1=O)[C@@]34CCCC([C@@H]3[C@@H]([C@H]2O)OC4=O)(C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acer Okamotoanum (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acer Pictum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aspilia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15950250
  • 12. Outgoing r'ship FOUND_IN to/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Stachys Tuberifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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