2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

Details

• Internal ID: 704e217c-dda3-4709-9ca9-b926ea820cd2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
• InChI: InChI=1S/C16H26O3/c1-11-5-6-13-15(2,10-17)7-4-8-16(13,3)12(11)9-14(18)19/h12-13,17H,1,4-10H2,2-3H3,(H,18,19)
• InChI Key: MWKMUMSWEZPDMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.7973	79.73%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6983	69.83%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8296	82.96%
OATP1B3 inhibitior	+	0.9088	90.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5572	55.72%
BSEP inhibitior	-	0.7711	77.11%
P-glycoprotein inhibitior	-	0.8940	89.40%
P-glycoprotein substrate	-	0.8927	89.27%
CYP3A4 substrate	+	0.5487	54.87%
CYP2C9 substrate	-	0.6197	61.97%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.5307	53.07%
CYP2C9 inhibition	-	0.8202	82.02%
CYP2C19 inhibition	-	0.8883	88.83%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.8469	84.69%
CYP2C8 inhibition	-	0.7505	75.05%
CYP inhibitory promiscuity	-	0.8310	83.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6449	64.49%
Eye corrosion	-	0.9842	98.42%
Eye irritation	+	0.5558	55.58%
Skin irritation	-	0.7153	71.53%
Skin corrosion	-	0.9719	97.19%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5568	55.68%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7367	73.67%
skin sensitisation	-	0.5923	59.23%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7599	75.99%
Acute Oral Toxicity (c)	III	0.6956	69.56%
Estrogen receptor binding	-	0.5314	53.14%
Androgen receptor binding	+	0.5821	58.21%
Thyroid receptor binding	-	0.6134	61.34%
Glucocorticoid receptor binding	+	0.6119	61.19%
Aromatase binding	-	0.4936	49.36%
PPAR gamma	-	0.5906	59.06%
Honey bee toxicity	-	0.9482	94.82%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.86%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.80%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.12%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.87%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.40%	91.19%
CHEMBL5028	O14672	ADAM10	80.21%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.10%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163025475
• LOTUS: LTS0093324
• wikiData: Q104172127