Methyl 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoate

Details

• Internal ID: f8fe5565-f2ba-457c-8aff-b11397dd7d9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoate
• InChI: InChI=1S/C16H24O2/c1-10(14(17)18-4)6-5-7-15(2)11-8-12-13(9-11)16(12,15)3/h6,11-13H,5,7-9H2,1-4H3
• InChI Key: CAMIEFGQPJUXLQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 2
• 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	+	0.9956	99.56%
Caco-2	+	0.7370	73.70%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4666	46.66%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	-	0.2496	24.96%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6626	66.26%
P-glycoprotein inhibitior	-	0.8845	88.45%
P-glycoprotein substrate	-	0.6905	69.05%
CYP3A4 substrate	+	0.6212	62.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8819	88.19%
CYP3A4 inhibition	-	0.9151	91.51%
CYP2C9 inhibition	-	0.7390	73.90%
CYP2C19 inhibition	+	0.5149	51.49%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.8024	80.24%
CYP2C8 inhibition	-	0.8238	82.38%
CYP inhibitory promiscuity	-	0.5190	51.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7520	75.20%
Carcinogenicity (trinary)	Non-required	0.5595	55.95%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.8422	84.22%
Skin irritation	-	0.6213	62.13%
Skin corrosion	-	0.9902	99.02%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3999	39.99%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5426	54.26%
skin sensitisation	+	0.4897	48.97%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8203	82.03%
Estrogen receptor binding	+	0.5619	56.19%
Androgen receptor binding	-	0.4874	48.74%
Thyroid receptor binding	-	0.6320	63.20%
Glucocorticoid receptor binding	-	0.5960	59.60%
Aromatase binding	-	0.5497	54.97%
PPAR gamma	+	0.5391	53.91%
Honey bee toxicity	-	0.6052	60.52%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.34%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.60%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.58%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.51%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.74%	97.25%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.68%	95.71%
CHEMBL4040	P28482	MAP kinase ERK2	80.67%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.28%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.27%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.19%	100.00%

Plants that contains it

• Ayapana amygdalina

Cross-Links

• PubChem: 72726863
• LOTUS: LTS0002250
• wikiData: Q104951515