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Elemicin

PubChem CID: 10248

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Compound Synonyms Elemicin, 487-11-6, 5-Allyl-1,2,3-trimethoxybenzene, 3,4,5-Trimethoxyallylbenzene, Elemicine, 1,2,3-trimethoxy-5-prop-2-enylbenzene, Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-, 1,2,3-Trimethoxy-5-(2-propenyl)benzene, CCRIS 6783, BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-, 4-allyl-1,2,6-trimethoxybenzene, HSZ191AKAN, EINECS 207-649-0, NSC 16704, BRN 1912664, 3,4,5-trimethoxyallyl benzene, 3-(3,4,5-Trimethoxyphenyl)-1-propene, AI3-20815, 1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene, NSC-16704, CHEBI:4771, DTXSID60197586, 4-06-00-07478 (Beilstein Handbook Reference), 1-ALLYL-3,4,5-TRIMETHOXYBENZENE, 1,2,3-Trimethoxy-5-(2-propenyl)-benzene, Benzene, 5-(2-propenyl)-1,2,3-trimethoxy, 1-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENE, 5-(PROP-2-ENYL)-1,2,3-TRIMETHOXYBENZENE, BENZENE, 1,2,3-TRIMETHOXY-5-(2-PROPEN-1-YL)-, 1,2,3-Trimethoxy-5-[2-propenyl]-benzene, UNII-HSZ191AKAN, MFCD01656688, 5'-metoxy eugenol, 5-allyl-1,2,3-trimethoxy-benzene, 3,5-Trimethoxyallylbenzene, 5-(Prop-2-en-1-yl)-1,2,3-trimethoxybenzene, SCHEMBL68542, 3,4, 5-Trimethoxyallylbenzene, CHEMBL458690, DTXCID20120077, 1,2,3-Trimethoxy-5-allylbenzene, HY-N6807, NSC16704, s5120, AKOS015896443, CCG-266643, FE22655, PS-4970, Benzene,2,3-trimethoxy-5-(2-propenyl)-, DB-081347, 1,2,3-Trimethoxy-5-allylbenzene (elemicin), CS-0030665, NS00022224, 1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI, Q417746, Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-(9CI), Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI), 1,2,3-Trimethoxy-5-(2-propen-1-yl)-benzene, 5-Allyl-1,2,3-trimethoxybenzene, 1-(3,4,5-Trimethoxyphenyl)-2-propene, 207-649-0
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))ccc6)OC)))OC
Heavy Atom Count 15.0
Classyfire Class Phenol ethers
Description Constituent of Elemi oil and Myristica fragrans (nutmeg). Elemicin is found in many foods, some of which are nutmeg, carrot, parsley, and tarragon.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Anisoles
Isotope Atom Count 0.0
Molecular Complexity 179.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,2,3-trimethoxy-5-prop-2-enylbenzene
Prediction Hob 1.0
Class Phenol ethers
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.5
Superclass Benzenoids
Subclass Anisoles
Gsk 4 400 Rule True
Molecular Formula C12H16O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key BPLQKQKXWHCZSS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -2.802
Rotatable Bond Count 5.0
Logd 2.632
Synonyms 1,2,3-Trimethoxy-5-(2-propenyl)-benzene, 1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI, 1,2,3-Trimethoxy-5-[2-propenyl]-benzene, 1,2,3-trimethoxy-5-allylbenzene (elemicin), 3,4, 5-Trimethoxyallylbenzene, 3,4,5-Trimethoxyallylbenzene, 4-allyl-1,2,6-trimethoxybenzene, 5-Allyl-1,2,3-trimethoxy-benzene, 5-Allyl-1,2,3-trimethoxybenzene, Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-, Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI), Benzene, 5-(2-propenyl)-1,2,3-trimethoxy, Benzene, 5-allyl-1,2,3-trimethoxy-, Elemicin, Elemicine, 5'-Metoxy eugenol, 1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9ci, 1,2,3-Trimethoxy-5-allylbenzene (elemicin), 4-Allyl-1,2,6-trimethoxybenzene, Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9ci), elemicin, elemicine, elimicin, elimicine
Esol Class Soluble
Functional Groups C=CC, cOC
Compound Name Elemicin
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 -2.6910933999999993
Inchi InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
Smiles COC1=CC(=CC(=C1OC)OC)CC=C
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)