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gamma-Asarone

PubChem CID: 636750

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Compound Synonyms gamma-Asarone, 5353-15-1, 1,2,4-trimethoxy-5-prop-2-enylbenzene, 2,4,5-Trimethoxy-1-allylbenzene, 1-allyl-2,4,5-trimethoxybenzene, 2,4,5-Trimethoxyallylbenzene, isoasarone, BENZENE,1,2,4-TRIMETHOXY-5-(2-PROPENYL)-, Euasarone, Sekishon, Benzene, 1,2,4-trimethoxy-5-(2-propenyl)-, 1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene, D4G4B8R48N, 1-allyl-2,4,5-trimethoxy-benzene, Benzene, 1,2,4-trimethoxy-5-(2-propen-1-yl)-, Sekishone, g-Asarone, .gamma.-Asarone, starbld0004187, 1,2,4-Trimethoxy-5-(2-propenyl)benzene, UNII-D4G4B8R48N, SCHEMBL942820, CHEBI:81353, DTXSID10201743, 2-Allyl-1,4,5-trimethoxybenzene, FAA35315, HY-N7937, AKOS034170705, Benzene, 1-allyl-2,4,5-trimethoxy-, AS-79279, DA-59371, 1,2,4-Trimethoxy-5-(2-propenyl)-Benzene, CS-0138838, C17821, E88991, EN300-1721796, 1,2,4-TRIMETHOXY-5-(2-PROPEN-1-YL)BENZENE, Q27155291, Z3178023286, InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 27.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles C=CCcccOC))ccc6OC))))OC
Heavy Atom Count 15.0
Classyfire Class Phenol ethers
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Anisoles
Isotope Atom Count 0.0
Molecular Complexity 193.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,2,4-trimethoxy-5-prop-2-enylbenzene
Prediction Hob 1.0
Class Phenol ethers
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.1
Superclass Benzenoids
Subclass Anisoles
Gsk 4 400 Rule True
Molecular Formula C12H16O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key AUNAUZZQBAIQFJ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -2.924
Rotatable Bond Count 5.0
State Solid
Logd 2.814
Synonyms g-Asarone, Γ-asarone, 1,2,4-Trimethoxy-5-(2-propenyl)-benzene, 1-Allyl-2,4,5-trimethoxybenzene, 2,4,5-Trimethoxyallylbenzene, Euasarone, Isoasarone, Sekishon, (e)-Asarone, 2,4,5-Trimethoxypropen-1-ylbenzene, alpha-Asarone, Asarone, beta-Asarone, cis-beta-Asarone, Asarone, (e)-isomer, cis-Isoelemicin, (Z)-Asarone, Asarone, (Z)-isomer, cis-Isoasarone, trans-Asarone, gamma-Asarone, 1,2,4-trimethoxy-5-(2-propenyl)benzene, euasarone, gamma-asarone, γ-asarone
Esol Class Soluble
Functional Groups C=CC, cOC
Compound Name gamma-Asarone
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 208.11
Formal Charge 0.0
Monoisotopic Mass 208.11
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 208.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.024993399999999
Inchi InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3
Smiles COC1=CC(=C(C=C1CC=C)OC)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Anisoles
Np Classifier Superclass Phenylpropanoids (C6-C3)

  • 1. Outgoing r'ship FOUND_IN to/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Episcopale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Caesulia Axillaris (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138; ISBN:9788185042145
  • 13. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644059
  • 14. Outgoing r'ship FOUND_IN to/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Eucalyptus Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Euphorbia Tirucalli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Iris Spuria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Rubus Pileatus (Plant) Rel Props:Source_db:npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Rubus Trifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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