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

Details

• Internal ID: 7facc291-7fd0-44e1-9118-74392eac16a3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 2-[5-(carboxymethyl)-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid
• InChI: InChI=1S/C20H30O4/c1-12-9-20-8-7-14(18(2,3)17(23)24)19(4,11-16(21)22)15(20)6-5-13(12)10-20/h13-15H,1,5-11H2,2-4H3,(H,21,22)(H,23,24)
• InChI Key: HCPXZHYBGWPADB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.6803	68.03%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6424	64.24%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	-	0.2436	24.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7885	78.85%
P-glycoprotein inhibitior	-	0.7938	79.38%
P-glycoprotein substrate	-	0.7690	76.90%
CYP3A4 substrate	+	0.6021	60.21%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.8233	82.33%
CYP2C9 inhibition	-	0.8856	88.56%
CYP2C19 inhibition	-	0.9255	92.55%
CYP2D6 inhibition	-	0.9462	94.62%
CYP1A2 inhibition	-	0.8425	84.25%
CYP2C8 inhibition	-	0.7582	75.82%
CYP inhibitory promiscuity	-	0.8659	86.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7206	72.06%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.6145	61.45%
Skin irritation	+	0.5120	51.20%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3855	38.55%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5705	57.05%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7281	72.81%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5778	57.78%
Acute Oral Toxicity (c)	III	0.6086	60.86%
Estrogen receptor binding	+	0.7591	75.91%
Androgen receptor binding	-	0.5188	51.88%
Thyroid receptor binding	+	0.5714	57.14%
Glucocorticoid receptor binding	+	0.7551	75.51%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6581	65.81%
Honey bee toxicity	-	0.9040	90.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
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	98.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.48%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.44%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.51%	96.77%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.17%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.46%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.13%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	82.01%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.89%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.78%	96.38%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 85309359
• NPASS: NPC298290
• LOTUS: LTS0055305
• wikiData: Q105025913