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Elemicin
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Monoaromatic
- Subclass: Phenylpropene
| Canonical Smiles | C=CCc1cc(OC)c(c(c1)OC)OC |
|---|---|
| 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 |
| InChIKey | BPLQKQKXWHCZSS-UHFFFAOYSA-N |
| Formula | C12H16O3 |
| HBA | 3 |
| HBD | 0 |
| MW | 208.26 |
| Rotatable Bonds | 5 |
| TPSA | 27.69 |
| LogP | 2.44 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.33 |
| Exact Mass | 208.11 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Daucus glaber | Apiaceae | Plantae | 4038 |
| 2 | Daucus carota subsp. carota | Apiaceae | Plantae | — |
| 3 | Conyza steudellii | Asteraceae | Plantae | 41552 |
Showing of synonyms
Elemicin
487-11-6
5-Allyl-1,2,3-trimethoxybenzene
3,4,5-Trimethoxyallylbenzene
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
AI3-20815
1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene
NSC-16704
DTXSID60197586
4-06-00-07478 (Beilstein Handbook Reference)
1-ALLYL-3,4,5-TRIMETHOXYBENZENE
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)-
DTXCID20120077
Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-(9CI)
207-649-0
Elemicine
1,2,3-trimethoxy-5-prop-2-enylbenzene
3-(3,4,5-Trimethoxyphenyl)-1-propene
CHEBI:4771
1,2,3-Trimethoxy-5-(2-propenyl)-benzene
Benzene, 5-(2-propenyl)-1,2,3-trimethoxy
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
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)
1,2,3-Trimethoxy-5-(2-propen-1-yl)-benzene
- Ahmed AA. (1991). A diterpene xyloside from Conyza steudellii. Phytochemistry,1991,30(2),611-612. [View] [PubMed]
- Mansour ESS, Maatooq GT, et al. (2004). Essential oil of Daucus glaber Forssk. Zeitschrift für Naturforschung C,2004,59,373-378. [View] [PubMed]
- Marzouki H, Khaldi A, et al. (2010). Essential oils of Daucus carota subsp. carota of Tunisia obtained by supercritical carbon dioxide extraction.. Natural Product Communications,2010,5(12),1955-1958. [View] [PubMed]
Pubchem:
10248
Cas:
487-11-6
Zinc:
ZINC000000899845
Kegg Ligand:
C10451
Chebi:
4771
Nmrshiftdb2:
60019712
Chembl:
CHEMBL458690
Comptox:
DTXSID60197586
CPRiL:
108690
SMILES: c1ccccc1
Level: 0
Mol. Weight: 208.26 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.3
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.74
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.94
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.73
- Plasma Protein Binding
- 12.57
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.86
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.14
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 6.88
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 3.31
- Rat (Acute)
- 2.17
- Rat (Chronic Oral)
- 1.9
- Fathead Minnow
- 4.3
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 279.77
- Hydration Free Energy
- -5.38
- Log(D) at pH=7.4
- 2.1
- Log(P)
- 2.63
- Log S
- -2.11
- Log(Vapor Pressure)
- -2.4
- Melting Point
- 10.71
- pKa Acid
- 9.71
- pKa Basic
- 2.83
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.9767 |
| Toxoflavin degrading enzyme | E3SET7 | E3SET7_PAEPO | Paenibacillus polymyxa | 3 | 0.9767 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9549 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.9549 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.9461 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.9461 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8114 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8114 |
| O-GlcNAcase NagJ | Q0TR53 | OGA_CLOP1 | Clostridium perfringens | 3 | 0.7959 |
| O-GlcNAcase NagJ | Q0TR53 | OGA_CLOP1 | Clostridium perfringens | 3 | 0.7959 |
| Uridine phosphorylase | P12758 | UDP_ECOLI | Escherichia coli | 3 | 0.7926 |
| Uridine phosphorylase | P12758 | UDP_ECOLI | Escherichia coli | 3 | 0.7926 |
| Uridine phosphorylase | P0A1F6 | UDP_SALTY | Salmonella typhimurium | 3 | 0.7839 |
| Uridine phosphorylase | P0A1F6 | UDP_SALTY | Salmonella typhimurium | 3 | 0.7839 |
| LL-diaminopimelate aminotransferase, chloroplastic | Q93ZN9 | DAPAT_ARATH | Arabidopsis thaliana | 2 | 0.7648 |
| LL-diaminopimelate aminotransferase, chloroplastic | Q93ZN9 | DAPAT_ARATH | Arabidopsis thaliana | 2 | 0.7648 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7536 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7536 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7455 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7455 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7396 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 2 | 0.7396 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 2 | 0.7391 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 2 | 0.7391 |
| ADP compounds hydrolase NudE | P45799 | NUDE_ECOLI | Escherichia coli | 2 | 0.7362 |
| ADP compounds hydrolase NudE | P45799 | NUDE_ECOLI | Escherichia coli | 2 | 0.7362 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7351 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7351 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7332 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7332 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 2 | 0.7295 |
| ATP-dependent molecular chaperone HSP82 | P02829 | HSP82_YEAST | Saccharomyces cerevisiae | 2 | 0.7295 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7265 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7265 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7259 |
| Purine nucleoside phosphorylase | P00491 | PNPH_HUMAN | Homo sapiens | 2 | 0.7259 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7259 |
| Purine nucleoside phosphorylase | P00491 | PNPH_HUMAN | Homo sapiens | 2 | 0.7259 |
| L-methionine gamma-lyase | P13254 | MEGL_PSEPU | Pseudomonas putida | 3 | 0.7256 |
| L-methionine gamma-lyase | P13254 | MEGL_PSEPU | Pseudomonas putida | 3 | 0.7256 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7234 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7234 |
| Tyrosine-protein kinase JAK1 | P23458 | JAK1_HUMAN | Homo sapiens | 2 | 0.7232 |
| Tyrosine-protein kinase JAK1 | P23458 | JAK1_HUMAN | Homo sapiens | 2 | 0.7232 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7219 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 2 | 0.7219 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 2 | 0.7217 |
| Tetracycline repressor protein class H | P51561 | TETR8_PASMD | Pasteurella multocida | 2 | 0.7217 |
| 5-aminolevulinate synthase | P18079 | HEM1_RHOCB | Rhodobacter capsulatus | 2 | 0.7185 |
| 5-aminolevulinate synthase | P18079 | HEM1_RHOCB | Rhodobacter capsulatus | 2 | 0.7185 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 2 | 0.7182 |
| Serine/threonine-protein kinase Chk1 | O14757 | CHK1_HUMAN | Homo sapiens | 2 | 0.7182 |
| Hypoxanthine phosphoribosyltransferase | Q4DRC4 | Q4DRC4_TRYCC | Trypanosoma cruzi | 2 | 0.7178 |
| Hypoxanthine phosphoribosyltransferase | Q4DRC4 | Q4DRC4_TRYCC | Trypanosoma cruzi | 2 | 0.7178 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 3 | 0.7167 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 3 | 0.7167 |
| Uracil-DNA glycosylase | P20536 | UNG_VACCC | Vaccinia virus | 3 | 0.7156 |
| Uracil-DNA glycosylase | P20536 | UNG_VACCC | Vaccinia virus | 3 | 0.7156 |
| Aspartate aminotransferase | P00509 | AAT_ECOLI | Escherichia coli | 2 | 0.7150 |
| Aspartate aminotransferase | P00509 | AAT_ECOLI | Escherichia coli | 2 | 0.7150 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7124 |
| Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase | Q05603 | COBT_SALTY | Salmonella typhimurium | 2 | 0.7124 |
| Uridine phosphorylase | Q5XA29 | Q5XA29_STRP6 | Streptococcus pyogenes serotype M6 | 3 | 0.7117 |
| Uridine phosphorylase | Q5XA29 | Q5XA29_STRP6 | Streptococcus pyogenes serotype M6 | 3 | 0.7117 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7116 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7116 |
| Single-strand selective monofunctional uracil DNA glycosylase | Q9YGN6 | SMUG1_XENLA | Xenopus laevis | 3 | 0.7114 |
| Single-strand selective monofunctional uracil DNA glycosylase | Q9YGN6 | SMUG1_XENLA | Xenopus laevis | 3 | 0.7114 |
| 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | P0AF12 | MTNN_ECOLI | Escherichia coli | 2 | 0.7110 |
| 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase | P0AF12 | MTNN_ECOLI | Escherichia coli | 2 | 0.7110 |
| Norsolorinic acid synthase | Q12053 | AFLC_ASPPU | Aspergillus parasiticus | 2 | 0.7097 |
| Norsolorinic acid synthase | Q12053 | AFLC_ASPPU | Aspergillus parasiticus | 2 | 0.7097 |
| Uridine phosphorylase | P0A1F6 | UDP_SALTY | Salmonella typhimurium | 3 | 0.7070 |
| Uridine phosphorylase | P0A1F6 | UDP_SALTY | Salmonella typhimurium | 3 | 0.7070 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 2 | 0.7055 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 2 | 0.7055 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7051 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7051 |
| Sulfotransferase 1A1 | P50225 | ST1A1_HUMAN | Homo sapiens | 2 | 0.7045 |
| Sulfotransferase 1A1 | P50225 | ST1A1_HUMAN | Homo sapiens | 2 | 0.7045 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 2 | 0.7038 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 2 | 0.7038 |
| DNA topoisomerase 1 | P06612 | TOP1_ECOLI | Escherichia coli | 3 | 0.7033 |
| DNA topoisomerase 1 | P06612 | TOP1_ECOLI | Escherichia coli | 3 | 0.7033 |
| Uridine phosphorylase | Q9KT71 | Q9KT71_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7027 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 2 | 0.7027 |
| Uridine phosphorylase | Q9KT71 | Q9KT71_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7027 |
| Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Q9TQS6 | DHDH_MACFA | Macaca fascicularis | 2 | 0.7027 |
| Biotin carboxylase | P43873 | ACCC_HAEIN | Haemophilus influenzae | 2 | 0.7023 |
| Biotin carboxylase | P43873 | ACCC_HAEIN | Haemophilus influenzae | 2 | 0.7023 |
| Fibroblast growth factor receptor 2 | P21802 | FGFR2_HUMAN | Homo sapiens | 2 | 0.7010 |
| Fibroblast growth factor receptor 2 | P21802 | FGFR2_HUMAN | Homo sapiens | 2 | 0.7010 |
| histidine kinase | O32393 | O32393_ARTPT | Arthrospira platensis | 2 | 0.7004 |
| histidine kinase | O32393 | O32393_ARTPT | Arthrospira platensis | 2 | 0.7004 |