8-Hydroxy-6,6,8-trimethyltricyclo[5.3.1.01,5]undecane-2-carboxylic acid

Details

• Internal ID: 4c3aec20-fa3e-4f5e-a66a-ead257f547ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: 8-hydroxy-6,6,8-trimethyltricyclo[5.3.1.01,5]undecane-2-carboxylic acid
• InChI: InChI=1S/C15H24O3/c1-13(2)10-5-4-9(12(16)17)15(10)7-6-14(3,18)11(13)8-15/h9-11,18H,4-8H2,1-3H3,(H,16,17)
• InChI Key: FRJSLEWOWKLZSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.4912	49.12%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7499	74.99%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9507	95.07%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8594	85.94%
P-glycoprotein inhibitior	-	0.9630	96.30%
P-glycoprotein substrate	-	0.9513	95.13%
CYP3A4 substrate	+	0.5221	52.21%
CYP2C9 substrate	+	0.5617	56.17%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.9554	95.54%
CYP2C9 inhibition	-	0.7760	77.60%
CYP2C19 inhibition	-	0.9080	90.80%
CYP2D6 inhibition	-	0.9694	96.94%
CYP1A2 inhibition	-	0.7596	75.96%
CYP2C8 inhibition	-	0.9153	91.53%
CYP inhibitory promiscuity	-	0.9809	98.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	-	0.9801	98.01%
Eye irritation	+	0.5259	52.59%
Skin irritation	+	0.6042	60.42%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7065	70.65%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5210	52.10%
skin sensitisation	-	0.5468	54.68%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6594	65.94%
Acute Oral Toxicity (c)	III	0.6674	66.74%
Estrogen receptor binding	+	0.5658	56.58%
Androgen receptor binding	-	0.6506	65.06%
Thyroid receptor binding	+	0.5404	54.04%
Glucocorticoid receptor binding	+	0.5713	57.13%
Aromatase binding	-	0.6854	68.54%
PPAR gamma	-	0.6383	63.83%
Honey bee toxicity	-	0.9042	90.42%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9545	95.45%

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	90.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.97%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.82%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.32%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.15%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.12%	97.09%

Plants that contains it

• Juniperus squamata

Cross-Links

• PubChem: 13918868
• LOTUS: LTS0185447
• wikiData: Q105000207