2,6,6-Trimethyltricyclo[6.2.1.01,5]undecane-7-carboxylic acid

Details

• Internal ID: 031d32f7-037b-4bb4-96ca-6cbd5c0c314e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,6,6-trimethyltricyclo[6.2.1.01,5]undecane-7-carboxylic acid
• SMILES (Canonical): CC1CCC2C13CCC(C3)C(C2(C)C)C(=O)O
• SMILES (Isomeric): CC1CCC2C13CCC(C3)C(C2(C)C)C(=O)O
• InChI: InChI=1S/C15H24O2/c1-9-4-5-11-14(2,3)12(13(16)17)10-6-7-15(9,11)8-10/h9-12H,4-8H2,1-3H3,(H,16,17)
• InChI Key: VBYJBDDEWRMLJX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.6307	63.07%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4387	43.87%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9271	92.71%
OATP1B3 inhibitior	+	0.9204	92.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8881	88.81%
P-glycoprotein inhibitior	-	0.9366	93.66%
P-glycoprotein substrate	-	0.9211	92.11%
CYP3A4 substrate	+	0.5240	52.40%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.9455	94.55%
CYP2C9 inhibition	-	0.8079	80.79%
CYP2C19 inhibition	-	0.8705	87.05%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.7344	73.44%
CYP2C8 inhibition	-	0.8761	87.61%
CYP inhibitory promiscuity	-	0.9621	96.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6792	67.92%
Eye corrosion	-	0.9406	94.06%
Eye irritation	-	0.8291	82.91%
Skin irritation	+	0.5662	56.62%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7315	73.15%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	+	0.5899	58.99%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5299	52.99%
Acute Oral Toxicity (c)	III	0.6424	64.24%
Estrogen receptor binding	+	0.5308	53.08%
Androgen receptor binding	-	0.5170	51.70%
Thyroid receptor binding	-	0.6171	61.71%
Glucocorticoid receptor binding	-	0.5827	58.27%
Aromatase binding	-	0.6444	64.44%
PPAR gamma	-	0.6652	66.52%
Honey bee toxicity	-	0.8034	80.34%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.00%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.00%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.67%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.76%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.40%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	81.49%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.45%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.29%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.10%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.05%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78062337
• LOTUS: LTS0258084
• wikiData: Q105283564