(1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid

Details

• Internal ID: 0267853a-f9cd-45d0-8dbe-c5b66660f151
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1S,2R,5R,6R,7S)-5-hydroxy-6,7,10-trimethyltricyclo[5.3.1.02,6]undec-9-ene-2-carboxylic acid
• InChI: InChI=1S/C15H22O3/c1-9-4-6-13(2)8-10(9)15(12(17)18)7-5-11(16)14(13,15)3/h4,10-11,16H,5-8H2,1-3H3,(H,17,18)/t10-,11+,13-,14+,15-/m0/s1
• InChI Key: UWZMKQPUYRHXRE-RDCQKDKRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.59
• 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	+	0.9955	99.55%
Caco-2	+	0.7124	71.24%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7321	73.21%
OATP2B1 inhibitior	-	0.8424	84.24%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8515	85.15%
P-glycoprotein inhibitior	-	0.9623	96.23%
P-glycoprotein substrate	-	0.8793	87.93%
CYP3A4 substrate	+	0.5842	58.42%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.8673	86.73%
CYP2C9 inhibition	-	0.8221	82.21%
CYP2C19 inhibition	-	0.8855	88.55%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.7551	75.51%
CYP2C8 inhibition	-	0.8391	83.91%
CYP inhibitory promiscuity	-	0.9337	93.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5413	54.13%
Eye corrosion	-	0.9941	99.41%
Eye irritation	-	0.6062	60.62%
Skin irritation	+	0.7256	72.56%
Skin corrosion	-	0.9535	95.35%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6418	64.18%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5592	55.92%
skin sensitisation	-	0.5601	56.01%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.5630	56.30%
Acute Oral Toxicity (c)	III	0.4928	49.28%
Estrogen receptor binding	-	0.7846	78.46%
Androgen receptor binding	+	0.5393	53.93%
Thyroid receptor binding	-	0.6611	66.11%
Glucocorticoid receptor binding	-	0.6490	64.90%
Aromatase binding	-	0.5392	53.92%
PPAR gamma	-	0.5929	59.29%
Honey bee toxicity	-	0.9488	94.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9889	98.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.61%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.11%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.93%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.91%	93.03%
CHEMBL5028	O14672	ADAM10	81.19%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.12%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162990648
• LOTUS: LTS0022842
• wikiData: Q105280636