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Marrubiin

PubChem CID: 73401

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Compound Synonyms Marrubiin, 465-92-9, AP086P88M4, MARRUBIIN [MI], NSC 36693, NSC-36693, CHEBI:6696, DTXSID50963595, (1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one, (2AS,5AS,6R,7R,8AR,8BR)-6-(2-(3-FURANYL)ETHYL)DECAHYDRO-6-HYDROXY-2A,5A,7-TRIMETHYL-2H-NAPHTHO(1,8-BC)FURAN-2-ONE, 2H-Naphtho(1,8-bc)furan-2-one, 6-(2-(3-furanyl)ethyl)decahydro-6-hydroxy-2a,5a,7-trimethyl-, (2aS-(2aalpha,5abeta,6alpha,7alpha,8aalpha,8balpha))-, 2H-Naphtho[1,8-bc]furan-2-one,6-[2-(3-furanyl)ethyl]decahydro-6-hydroxy-2a,5a,7-trimethyl-,(2aS,5aS,6R,7R,8aR,8bR)-, MLS000738128, NSC36693, UNII-AP086P88M4, MFCD08461003, Marrubiin (Standard), Marrubiin (Marrubium bitter)., SCHEMBL2784576, CHEMBL1999372, HY-N6995R, DTXCID501764789, HY-N6995, AKOS040760545, XM36381, DA-75323, MS-25009, CS-0101468, NS00093865, C09128, G13500, AO-222/41148796, Q11770828, 8.beta.H-Labda-13(16), 15,16-epoxy-6.beta.,9-dihydroxy-, .gamma.-lactone, 2H-Naphtho[1, 6-[2-(3-furanyl)ethyl]decahydro-6-hydroxy-2a,5a,7-trimethyl-, [2aS-(2a.alpha.,5a.beta.,6.alpha.,7.alpha.,8a.alpha.,8b.alpha.)]-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 59.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCC(CCC3CCCC3)C3CCCC1C23
Np Classifier Class Labdane diterpenoids
Deep Smiles C[C@@H]C[C@H]OC=O)[C@@][C@H]5[C@][C@@]9O)CCccocc5))))))))C)CCC6)))))C
Heavy Atom Count 24.0
Classyfire Class Lactones
Scaffold Graph Node Level OC1OC2CCC(CCC3CCOC3)C3CCCC1C23
Classyfire Subclass Gamma butyrolactones
Isotope Atom Count 0.0
Molecular Complexity 534.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.7
Gsk 4 400 Rule True
Molecular Formula C20H28O4
Scaffold Graph Node Bond Level O=C1OC2CCC(CCc3ccoc3)C3CCCC1C23
Prediction Swissadme 1.0
Inchi Key HQLLRHCTVDVUJB-OBHOOXMTSA-N
Silicos It Class Moderately soluble
Fcsp3 0.75
Logs -4.507
Rotatable Bond Count 3.0
Logd 3.409
Synonyms marrubiin
Esol Class Moderately soluble
Functional Groups CC(=O)OC, CO, coc
Compound Name Marrubiin
Prediction Hob Swissadme 1.0
Exact Mass 332.199
Formal Charge 0.0
Monoisotopic Mass 332.199
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 332.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.207194666666666
Inchi InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
Smiles C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)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 Abies Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Ainsliaea Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Boronia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cephalaria Ambrosioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Colchicum Robustum (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Conospermum Teretifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cytisus Ratisbonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dicoma Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Epidendrum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eriophyton Wallichii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138
  • 14. Outgoing r'ship FOUND_IN to/from Galeopsis Tetrahit (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:ISBN:9780387706375
  • 16. Outgoing r'ship FOUND_IN to/from Luculia Pinceana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Nothapodytes Nimmoniana (Plant) Rel Props:Reference:ISBN:9788185042084
  • 20. Outgoing r'ship FOUND_IN to/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pityrogramma Ebenea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Strychnos Camptoneura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 24. Outgoing r'ship FOUND_IN to/from Uncaria Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Vellozia Nivea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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