(Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid

Details

• Internal ID: 328bc77a-207a-4b0d-885e-8073183eff87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid
• InChI: InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5-
• InChI Key: NZSCHTYUGUVLHG-UITAMQMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.6676	66.76%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4444	44.44%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.8683	86.83%
OATP1B3 inhibitior	-	0.2690	26.90%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7745	77.45%
P-glycoprotein inhibitior	-	0.9534	95.34%
P-glycoprotein substrate	-	0.8554	85.54%
CYP3A4 substrate	+	0.5496	54.96%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.9109	91.09%
CYP3A4 inhibition	-	0.9010	90.10%
CYP2C9 inhibition	-	0.7372	73.72%
CYP2C19 inhibition	-	0.6700	67.00%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.7475	74.75%
CYP2C8 inhibition	-	0.8796	87.96%
CYP inhibitory promiscuity	-	0.6888	68.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6069	60.69%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8203	82.03%
Skin irritation	+	0.5178	51.78%
Skin corrosion	-	0.9802	98.02%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6195	61.95%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5323	53.23%
skin sensitisation	+	0.6093	60.93%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7701	77.01%
Acute Oral Toxicity (c)	III	0.8082	80.82%
Estrogen receptor binding	+	0.5311	53.11%
Androgen receptor binding	+	0.6086	60.86%
Thyroid receptor binding	-	0.6252	62.52%
Glucocorticoid receptor binding	-	0.5575	55.75%
Aromatase binding	-	0.5736	57.36%
PPAR gamma	+	0.6714	67.14%
Honey bee toxicity	-	0.8454	84.54%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
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	94.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.17%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.46%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.78%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.66%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.00%	97.09%

Plants that contains it

• Pterocarpus indicus

Cross-Links

• PubChem: 5321104
• NPASS: NPC106992