Isomyristicin

Details

• Internal ID: 3c6ec5fd-f346-4c0a-8454-64985d402e31
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 4-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole
• SMILES (Canonical): CC=CC1=CC2=C(C(=C1)OC)OCO2
• SMILES (Isomeric): C/C=C/C1=CC2=C(C(=C1)OC)OCO2
• InChI: InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+
• InChI Key: DHUZAAUGHUHIDS-ONEGZZNKSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Trans-isomyristicin
• 18312-21-5
• 4-methoxy-6-[(E)-prop-1-enyl]-1,3-benzodioxole
• (E)-Isomyristicin
• EINECS 242-198-3
• (E)-4-Methoxy-6-(propen-1-yl)-1,3-benzodioxole
• 1,3-Benzodioxole, 4-methoxy-6-(1-propen-1-yl)-
• 487-62-7
• CHEMBL1642213
• CHEBI:173923
• DHUZAAUGHUHIDS-ONEGZZNKSA-N
• DTXSID901317803
• MFCD00016901
• STK693386
• AKOS005605020
• CS-0328462
• 4-Methoxy-6-(1-propenyl)-1,3-benzodioxole
• 4-methoxy-6-[(E)-1-propenyl]-1,3-benzodioxole
• 4-Methoxy-6-(1-propenyl)-1,3-benzodioxole, 9CI
• (E)-4-methoxy-6-(prop-1-enyl)benzo[d][1,3]dioxole
• 1-Methoxy-2,3-methylenedioxy-5-(1-propenyl)benzene
• Q67880222
• 4-methoxy-6-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole
• Z2106609031
• (E)-4-methoxy-6-(prop-1-en-1-yl)benzo[d][1,3]dioxole
• 4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8712	87.12%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6639	66.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6676	66.76%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.9034	90.34%
CYP3A4 substrate	-	0.6216	62.16%
CYP2C9 substrate	+	0.5652	56.52%
CYP2D6 substrate	-	0.7325	73.25%
CYP3A4 inhibition	+	0.6868	68.68%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.7296	72.96%
CYP2D6 inhibition	+	0.7745	77.45%
CYP1A2 inhibition	+	0.7900	79.00%
CYP2C8 inhibition	-	0.8203	82.03%
CYP inhibitory promiscuity	+	0.8801	88.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9048	90.48%
Carcinogenicity (trinary)	Warning	0.4279	42.79%
Eye corrosion	-	0.9251	92.51%
Eye irritation	+	0.9603	96.03%
Skin irritation	-	0.6127	61.27%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4663	46.63%
Micronuclear	+	0.5481	54.81%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.6434	64.34%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5712	57.12%
Acute Oral Toxicity (c)	III	0.6904	69.04%
Estrogen receptor binding	-	0.7026	70.26%
Androgen receptor binding	-	0.6390	63.90%
Thyroid receptor binding	-	0.7232	72.32%
Glucocorticoid receptor binding	-	0.8560	85.60%
Aromatase binding	-	0.8411	84.11%
PPAR gamma	-	0.7474	74.74%
Honey bee toxicity	-	0.5955	59.55%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8171	81.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.45%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.81%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.54%	86.33%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.65%	82.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.58%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.72%	92.62%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.76%	92.38%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.67%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.61%	90.24%

Plants that contains it

• Conioselinum anthriscoides

Cross-Links

• PubChem: 6436484
• NPASS: NPC33271