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Asarone

PubChem CID: 636822

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Compound Synonyms alpha-Asarone, 2883-98-9, Asarone, TRANS-ASARONE, trans-Isoasarone, trans-Isoasaron, Asaron, Asarum camphor, Etherophenol, 494-40-6, Asarabacca camphor, 1,2,4-Trimethoxy-5-(1-propenyl)benzene, 1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene, A-ASARONE, 2,4,5-Trimethoxy-1-propenylbenzene, (E)-Asarone, CCRIS 1596, Isoasaron, DQY9PNE5FK, HSDB 3464, (alpha)-asarone, benzene, 1,2,4-trimethoxy-5-(1E)-1-propen-1-yl-, EINECS 220-743-6, (E)-1,2,4-Trimethoxy-5-prop-1-enylbenzene, Benzene, 1,2,4-trimethoxy-5-propenyl-, (E)-, BRN 1910606, Benzene, 1,2,4-trimethoxy-5-(1E)-1-propenyl-, CHEBI:78309, 1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene, 1,2,4-Trimethoxy-5-propenylbenzene, AI3-36725, Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-, .ALPHA.-ASARONE, ASARONE, ALPHA-, ASARONE [HSDB], (E)-1,2,4-Trimethoxy-5-(1-propenyl)benzene, ASARONE [WHO-DD], Benzene, 1,2,4-trimethoxy-5-propenyl-, trans-, CHEMBL333306, Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene, 4-06-00-07476 (Beilstein Handbook Reference), trans-alpha-Asarone, (E)-2,4,5-Trimethoxypropenylbenzene, 1,2,4-trimethoxy-5-propenyl-benzene, (E)-1,2,4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE, Benzene, 1,2,4-trimethoxy-5-propenyl-, cis-Asarone, alpha-Asaron, asarone, (E)-isomer, (E)-1,2,4-trimethoxy-5-(prop-1-enyl)benzene, 1,2,4-trimethoxy-5-((E)-prop-1-enyl)benzene, 1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene, UNII-DQY9PNE5FK, CHEBI:78308, transIsoasaron, transIsoasarone, alpha-Asrone, trans-a-Asarone, alpha -Asarone, Asarone, trans-, ZE-Asarone, ??-Asarone, Isoasaron (6CI), EINECS 207-788-7, MFCD00064457, NSC 107257, Alpha-Asarone ,(S), alpha-Asarone, 98%, -Asarone, trans-Asarone, .ALPHA.-ASARON, Trans-(alpha )-asarone, alpha-Asarone (Standard), Alpha-asarone alpha-asarone, SCHEMBL528746, MEGxp0_001333, GTPL13278, HY-N0700R, DTXSID00871878, 2,5-Trimethoxy-1-propenylbenzene, alpha-Asarone, analytical standard, HMS3885L22, BCP15389, HY-N0700, BBL028099, BDBM50240783, Benzene,2,4-trimethoxy-5-propenyl-, MSK157895, NSC107257, s4772, STL146379, AKOS001590148, trans-2,4,5-Trimethoxypropenylbenzene, CCG-266644, CS-5520, FA67775, NSC-107257, (E)1,2,4Trimethoxy5(1propenyl)benzene, AC-34898, AS-13278, Benzene, 1,2,4trimethoxy5propenyl, trans, Benzene,2,4-trimethoxy-5-(1-propenyl)-, 1,2,4-Trimethoxy-5-propenyl-(E)-Benzene, 1,2,4-Trimethoxy-5-propenyl-trans-Benzene, 1,2,4-trimethoxy-5-trans-propenyl-benzene, A2590, NS00076210, Benzene, 1,2,4trimethoxy5(1propenyl), (E), C17846, N10790, 1,2,4-Trimethoxy-5-(1-propenyl)-(E)-Benzene, 1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene, 1,2,4-Trimethoxy-5-(1E)-1-propen-1-ylbenzene, AA-504/21114033, Q419658, ASARONE, 2,4,5-TRIMETHOXY-1-PROPENYLBENZENE, benzene, 1,2,4-trimethoxy-5-[(1E)-1-propenyl]-, BRD-K72536715-001-01-5, alpha-AsaroneTRANS-ASARONE, trans-Isoasarone, trans-Isoasaron, (E)-1,2,4-Trimethoxy-5-(prop-1-en-1-yl)benzene, (E)-Asarone, trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene trans-1-Propenyl-2,4,5-trimethoxybenzene, 17-(1,5-Dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, compound with 1,2,4-trimethoxy-5-propenyl-benzene (Alphaasarone and cholesterol), InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5
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
Deep Smiles C/C=C/cccOC))ccc6OC))))OC
Heavy Atom Count 15.0
Classyfire Class Phenol ethers
Description Constituent of Asarum subspecies and carrot seed (Daucus carota) (CCD). trans-Isoasarone is found in wild carrot and carrot.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Anisoles
Isotope Atom Count 0.0
Molecular Complexity 203.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P08684, P10635, Q10283, P04035, n.a., P0DTD1
Iupac Name 1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene
Prediction Hob 1.0
Class Phenol ethers
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT109, NPT253
Xlogp 3.0
Superclass Benzenoids
Subclass Anisoles
Gsk 4 400 Rule True
Molecular Formula C12H16O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key RKFAZBXYICVSKP-AATRIKPKSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -2.969
Rotatable Bond Count 4.0
State Solid
Logd 2.621
Synonyms (E)-2,4,5-Trimethoxypropenylbenzene, (E)-Asarone, 1,2,4-Trimethoxy-5-(1-propenyl)-(e)-benzene, 1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene, 1,2,4-Trimethoxy-5-propenyl-(e)-benzene, 1,2,4-Trimethoxy-5-propenyl-trans-benzene, alpha-Asarone, Asarone, Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-, Benzene, 1,2,4-trimethoxy-5-propenyl-, (E)-, Benzene, 1,2,4-trimethoxy-5-propenyl-, trans-, Isoasaron (6CI), Trans-(&alpha, )-asarone, trans-(alpha )-Asarone, trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene, trans-2,4,5-Trimethoxypropenylbenzene, Trans-asarone, trans-Isoasaron, Asarone, (e)-isomer, Asarone, (Z)-isomer, cis-Isoelemicin, gamma-Asarone, (e)-Asarone, (Z)-Asarone, Isoasarone, 2,4,5-Trimethoxypropen-1-ylbenzene, beta-Asarone, cis-beta-Asarone, cis-Isoasarone, trans-Asarone, trans-Isoasarone, a-Asaron, α-asaron, (e)-2,4,5-Trimethoxypropenylbenzene, Isoasaron (6ci), a-Asarone, Α-asarone, alpha asarone, alpha-asarone, asarone, trans-asarone, trans-isoasarone, trans-isoasarones, α-asarone
Esol Class Soluble
Functional Groups c/C=C/C, cOC
Compound Name 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 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.0531934
Inchi InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
Smiles C/C=C/C1=CC(=C(C=C1OC)OC)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Anisoles

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