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Guaiazulene

PubChem CID: 3515

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Compound Synonyms guaiazulene, 489-84-9, 1,4-Dimethyl-7-isopropylazulene, Azulon, 7-Isopropyl-1,4-dimethylazulene, Vetivazulen, Azunol, Kessazulen, Purazulen, Silazulon, Uroazulen, S-Guaiazulene, guaiazulen, Eucazulen, Guajazulene, Guiazulene, Cuteazul, Gurjunazulen, Azulen-beris, 1,4-dimethyl-7-propan-2-ylazulene, 3,8-Dimethyl-5-(2-propyl)azulene, Azulene, 1,4-dimethyl-7-(1-methylethyl)-, Vaumigan, 1,4-Dimethyl-7-(1-methylethyl)azulene, Eucazulene, Azulol, hepatoprotectant, 1,4-dimethyl-7-(propan-2-yl)azulene, Azunol (TN), Kessazulene, UNII-2OZ1K9JKQC, 7-isopropyl-1,4-dimethyl-azulene, NSC 4714, EINECS 207-701-2, Azulene, 7-isopropyl-1,4-dimethyl-, 1,3,5,7,9-Guaiapentaene, AZ-8 beris, BRN 1365001, CHEBI:5550, DTXSID7045996, AZULENE, 1,4-DIMETHYL-7-ISOPROPYL-, NSC-4714, GUAIAZULENE [MI], 2OZ1K9JKQC, GUAIAZULENE [MART.], 1,4-Dimethyl-7-isopropylazulene (JAN), GUAIAZULENE [WHO-DD], DTXCID5025996, 1, 4-Dimethyl-7-isopropylazulene, 1,4-Dimethyl-7-isopropyl-Azulene, 4-05-00-01751 (Beilstein Handbook Reference), MFCD00003811, NCGC00095836-02, 1,4-dimethyl-7-(1-methylethyl)-azulene, 1,4-Dimethyl-7-(1-methyl)-azulene (azulon), 1,4-Dimethyl-7-(1-methylethyl)azulene, 9CI, 1,4-DIMETHYL-7-ISOPROPYLAZULENE [JAN], GUAIAZULENE (MART.), GUAIAZULENE (CONSTITUENT OF CHAMOMILE) [DSC], CAS-489-84-9, 7-isopropyl- 1,4-dimethylazulene, Guajazulen, Guaiazulene, 99%, Azulene,4-dimethyl-, Guaiazulene (Standard), Spectrum_001198, Spectrum2_001089, Spectrum3_001537, Spectrum4_000762, Spectrum5_001090, GUAIAZULENE [INCI], BSPBio_002954, KBioGR_001144, KBioSS_001678, MLS002207286, DivK1c_001006, SPECTRUM1502249, SPBio_001138, AZ-8, 1,4-Dimethyl-7-isopropylazulen, CHEMBL1408759, HMS503I13, HY-N6951R, KBio1_001006, KBio2_001678, KBio2_004246, KBio2_006814, KBio3_002454, Azulene,4-dimethyl-7-isopropyl-, NSC4714, NINDS_001006, HY-N6951, Tox21_111526, BBL027440, CCG-40099, s3995, STK801958, AKOS001082716, Tox21_111526_1, DB13329, FG34015, LMPR0103410006, SDCCGMLS-0066686.P001, WLN: L57J B1 F1 IY1&1, IDI1_001006, Azulene,4-dimethyl-7-(1-methylethyl)-, NCGC00095836-01, NCGC00095836-03, NCGC00095836-05, NCGC00178373-01, AS-13972, SMR001306801, DB-051592, 1,4-Dimethyl-7-isopropylazulene, Guaiazulene, Azulene, 7-isopropyl-1,4-dimethyl- (8CI), CS-0021588, G0228, NS00008692, 7-isopropyl-1,4-dimethyl-azulene, Guaiazulene, EN300-16623, GUAIAZULENE (CONSTITUENT OF CHAMOMILE), A10803, C09675, D01037, A827639, SR-05000002441, Q3026266, SR-05000002441-1, BRD-K36719159-001-04-9, Z56347227
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2CC1
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles CCccccc-cc7)cC)cc5)))))C)))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Description obtained from essential oils, e.g. chamomile oil. 7-Isopropyl-1,4-dimethylazulene is found in many foods, some of which are fats and oils, fig, german camomile, and tea.
Scaffold Graph Node Level C1CCC2CCCC2CC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 206.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P02545, P51450, O75164, Q96KQ7, P83916, O94782, O75496, Q9NUW8, Q9Y6L6, Q9NPD5, Q8WZA2
Iupac Name 1,4-dimethyl-7-propan-2-ylazulene
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT483
Xlogp 4.8
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule False
Molecular Formula C15H18
Scaffold Graph Node Bond Level c1ccc2cccc-2cc1
Prediction Swissadme 0.0
Inchi Key FWKQNCXZGNBPFD-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3333333333333333
Logs -6.121
Rotatable Bond Count 1.0
State Solid
Logd 4.478
Synonyms 1, 4-Dimethyl-7-isopropylazulene, 1,3,5,7,9-Guaiapentaene, 1,4-dimethyl-7-(1-methyl)-azulene (azulon), 1,4-Dimethyl-7-(1-methylethyl)-azulene, 1,4-Dimethyl-7-(1-methylethyl)azulene, 1,4-Dimethyl-7-(1-methylethyl)azulene, 9CI, 1,4-dimethyl-7-(propan-2-yl)azulene, 1,4-Dimethyl-7-isopropyl-azulene, 1,4-Dimethyl-7-isopropylazulene, 1,4-Dimethyl-7-isopropylazulene (JAN), 3,8-Dimethyl-5-(2-propyl)azulene, 7-isopropyl- 1,4-dimethylazulene, 7-Isopropyl-1,4-dimethyl-azulene, AZ-8 beris, Azulen-beris, Azulene, 1,4-dimethyl-7-(1-methylethyl)-, Azulene, 1,4-dimethyl-7-isopropyl-, Azulene, 7-isopropyl-1, 4-dimethyl-, Azulene, 7-isopropyl-1,4-dimethyl-, Azulene, 7-isopropyl-1,4-dimethyl- (8CI), Azulol, Azulon, Azunol, Azunol (TN), Cuteazul, Eucazulen, Eucazulene, Guaiazulene, Guajazulene, Guiazulene, Gurjunazulen, Hepatoprotectant, Kessazulen, Kessazulene, Purazulen, S-Guaiazulene, Silazulon, Uroazulen, Vaumigan, Vetivazulen, 1,4-Dimethyl-7-(1-methyl)-azulene (azulon), 1,4-Dimethyl-7-(1-methylethyl)azulene, 9ci, 1,4-Dimethyl-7-(propan-2-yl)azulene, 7-Isopropyl- 1,4-dimethylazulene, Azulene, 7-isopropyl-1,4-dimethyl- (8ci), 7-Isopropyl-1,4-dimethylazulene, guaiazulene, guaiazulene, s-, s-guaiazulene, s-guaizulene
Esol Class Moderately soluble
Compound Name Guaiazulene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 198.141
Formal Charge 0.0
Monoisotopic Mass 198.141
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 198.3
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.495649133333332
Inchi InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
Smiles CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Guaianes
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Antidesma Bunius (Plant) Rel Props:Reference:https://doi.org/10.1007/s10600-017-2231-9
  • 3. Outgoing r'ship FOUND_IN to/from Aquilaria Agallocha (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Absinthium (Plant) Rel Props:Reference:ISBN:9770972795006
  • 6. Outgoing r'ship FOUND_IN to/from Castanopsis Eyrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712210
  • 8. Outgoing r'ship FOUND_IN to/from Cinnamomum Porrectum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698462
  • 9. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Reference:ISBN:9788171360536
  • 10. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Eucalyptus Decorticans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084
  • 13. Outgoing r'ship FOUND_IN to/from Euryops Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ferula Jaeschkeana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 15. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Holarrhena Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Impatiens Siculifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Juniperus Excelsa (Plant) Rel Props:Reference:ISBN:9770972795006
  • 21. Outgoing r'ship FOUND_IN to/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Physochlaina Praealta (Plant) Rel Props:Reference:ISBN:9780387706375
  • 26. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611
  • 27. Outgoing r'ship FOUND_IN to/from Piper Betle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611
  • 28. Outgoing r'ship FOUND_IN to/from Pogostemon Benghalensis (Plant) Rel Props:Reference:ISBN:9788185042053
  • 29. Outgoing r'ship FOUND_IN to/from Polygonum Mite (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Rabdosia Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Solanum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Trichomanes Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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