Isoelemicin
PubChem CID: 5318557
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| Compound Synonyms | Isoelemicin, 5273-85-8, trans-Isoelemicin, (E)-Isoelemicin, 487-12-7, 5-Propenyl-1,2,3-trimethoxy, NSC 16705, 1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene, 9260LA114I, ISOELEMICIN, TRANS-, ISOELEMICIN, (E)-, Benzene, 1,2,3-trimethoxy-5-(1-propenyl)-, (E)-, AI3-36724, CHEBI:80837, Benzene, 1,2,3-trimethoxy-5-(1-propenyl)-, DTXSID801017541, 1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene, 1,2,3-TRIMETHOXY-5-((1E)-1-PROPENYL)BENZENE, BENZENE, 1,2,3-TRIMETHOXY-5-(1E)-1-PROPEN-1-YL-, 1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzene, 1,2,3-trimethoxy-5-((1E)-prop-1-en-1-yl)benzene, (e)-isoelemicine, trans-Isoelemicine, 1,2,3-trimethoxy-5-(1-propenyl)benzene, NSC-16705, Benzene, 1,2,3-trimethoxy-5-propenyl-, (E)-, SCHEMBL68067, CHEMBL121548, SCHEMBL8350155, UNII-9260LA114I, DTXCID10909313, 1,2,3-Trimethoxy-5-(1E)-1-propen-1-ylbenzene, (E)-Isoelemicin, 1,2,3-Trimethoxy-5-((E)-prop-1-enyl)benzene, 1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzene, NSC16705, AKOS032948345, FS-9419, 1,2,3-Trimethoxy-5-(1-propenyl)-Benzene, CS-0024363, NS00125110, C16975, (E)-1,2,3-trimethoxy-5-(prop-1-enyl)benzene, 1,2,3-Trimethoxy-5-(1-propenyl)-(E)-Benzene, Benzene, 1,2,3-trimethoxy-5-(1-propen-1-yl)-, Q27149878 |
|---|---|
| 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/C=C/cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenol ethers |
| Description | Constituent of oil of nutmeg. Isoelemicin is found in ucuhuba and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| 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-[(E)-prop-1-enyl]benzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Superclass | Benzenoids |
| Subclass | Phenylpropenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRXOQHQFJOQLQR-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.505 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.271 |
| Synonyms | (E)-Isoelemicin, (E)-isoelemicine, 1,2,3-Trimethoxy-5-(1-propenyl)-(e)-benzene, 1,2,3-Trimethoxy-5-(1-propenyl)-benzene, 1,2,3-Trimethoxy-5-(1-propenyl)benzene, 1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzene, Isoelemicin, trans-Isoelemicin, trans-Isoelemicine, (e)-Isoelemicin, (e)-Isoelemicine, Isoelemicin, (Z)-isomer, Isoelemicin, (e)-isomer, (e)-isoelemicin, elemicin, iso trans, iso-elemicin, isoelemicin, isoelemicine |
| Substituent Name | Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Alkyl aryl ether, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, cOC |
| Compound Name | Isoelemicin |
| 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 | -2.7192933999999993 |
| Inchi | InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+ |
| Smiles | C/C=C/C1=CC(=C(C(=C1)OC)OC)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anisoles |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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