methyl (1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylate

Details

• Internal ID: 4d19ac49-b9ea-4bb9-8114-7a96be806232
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl (1R,7R,10R)-10,11,11-trimethyltricyclo[5.3.1.01,5]undec-4-ene-4-carboxylate
• InChI: InChI=1S/C16H24O2/c1-10-5-6-11-9-13-12(14(17)18-4)7-8-16(10,13)15(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11-,16+/m1/s1
• InChI Key: DGOUGOOBFKBPQX-UVWXRNBGSA-N
• Popularity: 2 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: 4.00
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9381	93.81%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4192	41.92%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.8748	87.48%
OATP1B3 inhibitior	+	0.8819	88.19%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8553	85.53%
P-glycoprotein inhibitior	-	0.8518	85.18%
P-glycoprotein substrate	-	0.7415	74.15%
CYP3A4 substrate	+	0.6288	62.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8763	87.63%
CYP3A4 inhibition	-	0.9277	92.77%
CYP2C9 inhibition	-	0.5599	55.99%
CYP2C19 inhibition	+	0.5561	55.61%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.7978	79.78%
CYP2C8 inhibition	-	0.6909	69.09%
CYP inhibitory promiscuity	-	0.8352	83.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7920	79.20%
Carcinogenicity (trinary)	Non-required	0.5612	56.12%
Eye corrosion	-	0.9618	96.18%
Eye irritation	+	0.5623	56.23%
Skin irritation	-	0.6601	66.01%
Skin corrosion	-	0.9879	98.79%
Ames mutagenesis	-	0.8091	80.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5781	57.81%
skin sensitisation	+	0.6209	62.09%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5603	56.03%
Acute Oral Toxicity (c)	III	0.7893	78.93%
Estrogen receptor binding	-	0.5219	52.19%
Androgen receptor binding	-	0.5236	52.36%
Thyroid receptor binding	-	0.5510	55.10%
Glucocorticoid receptor binding	-	0.6343	63.43%
Aromatase binding	-	0.7247	72.47%
PPAR gamma	-	0.6259	62.59%
Honey bee toxicity	-	0.8371	83.71%
Biodegradation	-	0.6750	67.50%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.22%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.85%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	85.27%	91.19%
CHEMBL233	P35372	Mu opioid receptor	84.12%	97.93%
CHEMBL221	P23219	Cyclooxygenase-1	83.52%	90.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.77%	91.79%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.22%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.91%	97.09%
CHEMBL5028	O14672	ADAM10	80.27%	97.50%

Plants that contains it

• Joannesia princeps

Cross-Links

• PubChem: 101701117
• LOTUS: LTS0167437
• wikiData: Q104978956