CID 139584445

Details

• Internal ID: 7348d4dc-aa2c-4a6f-b525-af9ddcad6058
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: 3,11-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-3-carboxylic acid
• InChI: InChI=1S/C15H22O2/c1-9-6-11-5-4-10(2)15(11)8-14(3,13(16)17)7-12(9)15/h10-12H,1,4-8H2,2-3H3,(H,16,17)
• InChI Key: JVNVDDIKCOCXJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.48
• 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	+	0.9961	99.61%
Caco-2	+	0.7700	77.00%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.3731	37.31%
OATP2B1 inhibitior	-	0.8434	84.34%
OATP1B1 inhibitior	+	0.8784	87.84%
OATP1B3 inhibitior	+	0.8214	82.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9698	96.98%
P-glycoprotein inhibitior	-	0.9652	96.52%
P-glycoprotein substrate	-	0.7226	72.26%
CYP3A4 substrate	+	0.5471	54.71%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.7996	79.96%
CYP2C9 inhibition	-	0.7315	73.15%
CYP2C19 inhibition	-	0.7576	75.76%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.7019	70.19%
CYP2C8 inhibition	-	0.9021	90.21%
CYP inhibitory promiscuity	-	0.9641	96.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5617	56.17%
Eye corrosion	-	0.8722	87.22%
Eye irritation	+	0.8343	83.43%
Skin irritation	+	0.4898	48.98%
Skin corrosion	-	0.9784	97.84%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6122	61.22%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5712	57.12%
skin sensitisation	+	0.7907	79.07%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6145	61.45%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4918	49.18%
Acute Oral Toxicity (c)	III	0.7517	75.17%
Estrogen receptor binding	-	0.8360	83.60%
Androgen receptor binding	+	0.5373	53.73%
Thyroid receptor binding	-	0.6963	69.63%
Glucocorticoid receptor binding	-	0.5082	50.82%
Aromatase binding	-	0.7080	70.80%
PPAR gamma	-	0.6995	69.95%
Honey bee toxicity	-	0.9233	92.33%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9960	99.60%

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	94.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.64%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.82%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.20%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.68%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.98%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.81%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584445
• LOTUS: LTS0060184
• wikiData: Q105290958