5-[5-(Hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

Details

• Internal ID: eeee9b8c-1e0a-48bd-a950-80234c5df0c2
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 5-[5-(hydroxymethyl)-1,2,5-trimethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
• InChI: InChI=1S/C20H34O3/c1-14(12-18(22)23)9-11-20(4)15(2)7-8-16-17(20)6-5-10-19(16,3)13-21/h8,14-15,17,21H,5-7,9-13H2,1-4H3,(H,22,23)
• InChI Key: PEYLCIOJTXPIEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7112	71.12%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7371	73.71%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.8763	87.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6491	64.91%
BSEP inhibitior	-	0.4580	45.80%
P-glycoprotein inhibitior	-	0.8453	84.53%
P-glycoprotein substrate	-	0.6798	67.98%
CYP3A4 substrate	+	0.5803	58.03%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.6752	67.52%
CYP2C9 inhibition	-	0.8015	80.15%
CYP2C19 inhibition	-	0.8830	88.30%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.8581	85.81%
CYP2C8 inhibition	-	0.8815	88.15%
CYP inhibitory promiscuity	-	0.8135	81.35%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6365	63.65%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8707	87.07%
Skin irritation	-	0.6786	67.86%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6767	67.67%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5074	50.74%
skin sensitisation	-	0.6771	67.71%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7432	74.32%
Acute Oral Toxicity (c)	III	0.6528	65.28%
Estrogen receptor binding	+	0.8183	81.83%
Androgen receptor binding	+	0.5205	52.05%
Thyroid receptor binding	+	0.7693	76.93%
Glucocorticoid receptor binding	+	0.6831	68.31%
Aromatase binding	+	0.7206	72.06%
PPAR gamma	-	0.5354	53.54%
Honey bee toxicity	-	0.8928	89.28%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9940	99.40%

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	97.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.22%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.91%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.34%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.80%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.74%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.59%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.01%	90.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.77%	93.04%

Plants that contains it

• Haplopappus pulchellus

Cross-Links

• PubChem: 162982932
• LOTUS: LTS0179507
• wikiData: Q105207505