(1R,2S,4S,6R,8R,9R)-9-hydroxy-1,4,8-trimethyl-11-oxotricyclo[6.2.1.02,6]undecane-4-carboxylic acid

Details

• Internal ID: ebc9f577-a891-4f1d-973d-997c2994ab3d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,2S,4S,6R,8R,9R)-9-hydroxy-1,4,8-trimethyl-11-oxotricyclo[6.2.1.02,6]undecane-4-carboxylic acid
• InChI: InChI=1S/C15H22O4/c1-13(12(18)19)4-8-5-15(3)10(16)7-14(2,11(15)17)9(8)6-13/h8-10,16H,4-7H2,1-3H3,(H,18,19)/t8-,9-,10+,13-,14+,15+/m0/s1
• InChI Key: LMJURNPIDVRJOJ-PELWCNIJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 3
• 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	+	0.9870	98.70%
Caco-2	+	0.5839	58.39%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6881	68.81%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9668	96.68%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9146	91.46%
P-glycoprotein inhibitior	-	0.9457	94.57%
P-glycoprotein substrate	-	0.8627	86.27%
CYP3A4 substrate	+	0.5133	51.33%
CYP2C9 substrate	-	0.8233	82.33%
CYP2D6 substrate	-	0.8441	84.41%
CYP3A4 inhibition	-	0.8617	86.17%
CYP2C9 inhibition	-	0.9307	93.07%
CYP2C19 inhibition	-	0.9539	95.39%
CYP2D6 inhibition	-	0.9755	97.55%
CYP1A2 inhibition	-	0.8662	86.62%
CYP2C8 inhibition	-	0.9437	94.37%
CYP inhibitory promiscuity	-	0.9960	99.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.6489	64.89%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8350	83.50%
Skin irritation	+	0.5559	55.59%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7822	78.22%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5815	58.15%
skin sensitisation	-	0.7928	79.28%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5111	51.11%
Acute Oral Toxicity (c)	II	0.3940	39.40%
Estrogen receptor binding	+	0.8317	83.17%
Androgen receptor binding	+	0.5436	54.36%
Thyroid receptor binding	+	0.5686	56.86%
Glucocorticoid receptor binding	-	0.5559	55.59%
Aromatase binding	+	0.5832	58.32%
PPAR gamma	-	0.7019	70.19%
Honey bee toxicity	-	0.9164	91.64%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9828	98.28%

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	92.55%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.96%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.34%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	90.17%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.00%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.38%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.80%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.32%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.45%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.13%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185260
• LOTUS: LTS0107917
• wikiData: Q105154022