CID 139586541

Details

• Internal ID: 67c7ca70-0198-468e-9993-2b60024341fa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: 3,11-dimethyltricyclo[6.3.0.01,5]undec-6-ene-3,6-dicarboxylic acid
• InChI: InChI=1S/C15H20O4/c1-8-3-4-9-5-10(12(16)17)11-6-14(2,13(18)19)7-15(8,9)11/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)
• InChI Key: HUJFKZCVAUJOMH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.54
• 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	+	0.9761	97.61%
Caco-2	+	0.5739	57.39%
Blood Brain Barrier	+	0.6855	68.55%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6573	65.73%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	+	0.8571	85.71%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6162	61.62%
BSEP inhibitior	-	0.9447	94.47%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.7289	72.89%
CYP3A4 substrate	-	0.5169	51.69%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.9104	91.04%
CYP3A4 inhibition	-	0.9173	91.73%
CYP2C9 inhibition	-	0.8708	87.08%
CYP2C19 inhibition	-	0.9298	92.98%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.6478	64.78%
CYP2C8 inhibition	-	0.9103	91.03%
CYP inhibitory promiscuity	-	0.9612	96.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6086	60.86%
Eye corrosion	-	0.9521	95.21%
Eye irritation	+	0.5688	56.88%
Skin irritation	-	0.6232	62.32%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5865	58.65%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	+	0.6974	69.74%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5145	51.45%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5653	56.53%
Acute Oral Toxicity (c)	III	0.6481	64.81%
Estrogen receptor binding	-	0.6423	64.23%
Androgen receptor binding	-	0.5641	56.41%
Thyroid receptor binding	-	0.5950	59.50%
Glucocorticoid receptor binding	-	0.5317	53.17%
Aromatase binding	-	0.8014	80.14%
PPAR gamma	-	0.6954	69.54%
Honey bee toxicity	-	0.9085	90.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
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	96.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.34%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.62%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.35%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.17%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.63%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586541
• LOTUS: LTS0152638
• wikiData: Q77508569