CID 139588099

Details

• Internal ID: 2f8822fd-c2ba-4a24-b7f3-034623418519
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: 11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid
• InChI: InChI=1S/C14H16O4/c1-7-2-3-9-5-10(13(17)18)11-4-8(12(15)16)6-14(7,9)11/h5-7,9,11H,2-4H2,1H3,(H,15,16)(H,17,18)
• InChI Key: UESKRABSNQVZLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	-	0.6187	61.87%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5930	59.30%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.8725	87.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6162	61.62%
BSEP inhibitior	-	0.9337	93.37%
P-glycoprotein inhibitior	-	0.9810	98.10%
P-glycoprotein substrate	-	0.8075	80.75%
CYP3A4 substrate	-	0.5536	55.36%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.9104	91.04%
CYP3A4 inhibition	-	0.9508	95.08%
CYP2C9 inhibition	-	0.8931	89.31%
CYP2C19 inhibition	-	0.9193	91.93%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.5485	54.85%
CYP2C8 inhibition	-	0.9296	92.96%
CYP inhibitory promiscuity	-	0.9695	96.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9392	93.92%
Eye irritation	+	0.8704	87.04%
Skin irritation	-	0.5506	55.06%
Skin corrosion	-	0.9067	90.67%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7878	78.78%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6211	62.11%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5159	51.59%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4796	47.96%
Acute Oral Toxicity (c)	III	0.7069	70.69%
Estrogen receptor binding	-	0.7451	74.51%
Androgen receptor binding	-	0.5649	56.49%
Thyroid receptor binding	-	0.7026	70.26%
Glucocorticoid receptor binding	+	0.6287	62.87%
Aromatase binding	-	0.8448	84.48%
PPAR gamma	-	0.6403	64.03%
Honey bee toxicity	-	0.9478	94.78%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	93.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.38%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.71%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.38%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588099
• LOTUS: LTS0257544
• wikiData: Q104198123