2-methyl-5-[(E)-6-methylhept-4-en-2-yl]cyclohexa-1,3-diene

Details

• Internal ID: 4b2e283f-f3e7-4480-8d30-59bb85797d2b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-5-[(E)-6-methylhept-4-en-2-yl]cyclohexa-1,3-diene
• InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5-6,8-10,12,14-15H,7,11H2,1-4H3/b6-5+
• InChI Key: QKGXVMZWDRFMEC-AATRIKPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.8991	89.91%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4114	41.14%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8919	89.19%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8108	81.08%
P-glycoprotein inhibitior	-	0.9724	97.24%
P-glycoprotein substrate	-	0.8670	86.70%
CYP3A4 substrate	-	0.6083	60.83%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.7751	77.51%
CYP3A4 inhibition	-	0.8360	83.60%
CYP2C9 inhibition	-	0.8678	86.78%
CYP2C19 inhibition	-	0.8916	89.16%
CYP2D6 inhibition	-	0.8949	89.49%
CYP1A2 inhibition	-	0.7266	72.66%
CYP2C8 inhibition	-	0.9520	95.20%
CYP inhibitory promiscuity	-	0.5682	56.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5164	51.64%
Carcinogenicity (trinary)	Warning	0.5425	54.25%
Eye corrosion	+	0.5149	51.49%
Eye irritation	-	0.7615	76.15%
Skin irritation	+	0.8307	83.07%
Skin corrosion	-	0.8928	89.28%
Ames mutagenesis	-	0.5064	50.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6651	66.51%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5338	53.38%
skin sensitisation	+	0.9411	94.11%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7027	70.27%
Acute Oral Toxicity (c)	III	0.8828	88.28%
Estrogen receptor binding	-	0.9206	92.06%
Androgen receptor binding	-	0.8615	86.15%
Thyroid receptor binding	-	0.6542	65.42%
Glucocorticoid receptor binding	-	0.6111	61.11%
Aromatase binding	-	0.8038	80.38%
PPAR gamma	-	0.8771	87.71%
Honey bee toxicity	-	0.9002	90.02%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	90.86%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.09%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.88%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.31%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.91%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	81.37%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.12%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.04%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.79%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.67%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.13%	96.00%

Plants that contains it

• Angelica pubescens

Cross-Links

• PubChem: 5319594
• NPASS: NPC178905