2-(5-Ethyl-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl)-2-methylpropanoic acid

Details

• Internal ID: 5503fffa-7e57-44dc-abad-d53ff86ce344
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2-(5-ethyl-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl)-2-methylpropanoic acid
• SMILES (Canonical): CCC1(C2CCC3CC2(CCC1C(C)(C)C(=O)O)CC3=C)C
• SMILES (Isomeric): CCC1(C2CCC3CC2(CCC1C(C)(C)C(=O)O)CC3=C)C
• InChI: InChI=1S/C20H32O2/c1-6-19(5)15(18(3,4)17(21)22)9-10-20-11-13(2)14(12-20)7-8-16(19)20/h14-16H,2,6-12H2,1,3-5H3,(H,21,22)
• InChI Key: LESNSHGANYUBKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.29
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8020	80.20%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.3489	34.89%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	-	0.2172	21.72%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7019	70.19%
P-glycoprotein inhibitior	-	0.7769	77.69%
P-glycoprotein substrate	-	0.7822	78.22%
CYP3A4 substrate	+	0.5754	57.54%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.8631	86.31%
CYP2C9 inhibition	-	0.6490	64.90%
CYP2C19 inhibition	-	0.5903	59.03%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.7592	75.92%
CYP2C8 inhibition	-	0.7670	76.70%
CYP inhibitory promiscuity	-	0.5419	54.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6456	64.56%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.6411	64.11%
Skin irritation	-	0.5749	57.49%
Skin corrosion	-	0.9732	97.32%
Ames mutagenesis	-	0.8070	80.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6470	64.70%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5568	55.68%
skin sensitisation	+	0.6252	62.52%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7237	72.37%
Estrogen receptor binding	+	0.8535	85.35%
Androgen receptor binding	-	0.5260	52.60%
Thyroid receptor binding	+	0.6607	66.07%
Glucocorticoid receptor binding	+	0.8453	84.53%
Aromatase binding	+	0.6753	67.53%
PPAR gamma	-	0.5436	54.36%
Honey bee toxicity	-	0.9080	90.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.73%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.96%	93.04%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.75%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.42%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.63%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.37%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.19%	100.00%

Plants that contains it

• Aldama robusta

Cross-Links

• PubChem: 162884783
• LOTUS: LTS0104266
• wikiData: Q105150772