2-[(1R,2R,4S,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid

Details

• Internal ID: 899ea221-83e7-489c-9086-c53ba5cd690e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 2-[(1R,2R,4S,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
• InChI: InChI=1S/C16H26O3/c1-10-6-5-7-12-15(3,9-14(18)19)11(2)8-13(17)16(10,12)4/h6,11-13,17H,5,7-9H2,1-4H3,(H,18,19)/t11-,12-,13+,15-,16+/m1/s1
• InChI Key: BVHOLKYWIZNZRF-QUEVPRLRSA-N
• Popularity: 2 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: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.7954	79.54%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7356	73.56%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.6303	63.03%
P-glycoprotein inhibitior	-	0.9190	91.90%
P-glycoprotein substrate	-	0.8214	82.14%
CYP3A4 substrate	+	0.5366	53.66%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.7123	71.23%
CYP2C9 inhibition	-	0.9443	94.43%
CYP2C19 inhibition	-	0.9290	92.90%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.9220	92.20%
CYP2C8 inhibition	-	0.8161	81.61%
CYP inhibitory promiscuity	-	0.8541	85.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.9963	99.63%
Eye irritation	-	0.8665	86.65%
Skin irritation	+	0.7010	70.10%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5071	50.71%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.4841	48.41%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8341	83.41%
Acute Oral Toxicity (c)	III	0.8268	82.68%
Estrogen receptor binding	-	0.6219	62.19%
Androgen receptor binding	-	0.5466	54.66%
Thyroid receptor binding	-	0.5205	52.05%
Glucocorticoid receptor binding	-	0.7342	73.42%
Aromatase binding	-	0.5332	53.32%
PPAR gamma	-	0.6541	65.41%
Honey bee toxicity	-	0.9411	94.11%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9922	99.22%

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	96.14%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.86%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.13%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.69%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.59%	97.25%
CHEMBL5028	O14672	ADAM10	84.41%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.71%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.83%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.72%	86.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.22%	91.19%

Plants that contains it

• Dicranopteris linearis

Cross-Links

• PubChem: 162899556
• LOTUS: LTS0234432
• wikiData: Q104946575