2-[(2R)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-ol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	69d6d2b3-d7b6-4bed-bb54-58b92dc47366
Taxonomy	Benzenoids > Tetralins
IUPAC Name	2-[(2R)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-ol
SMILES (Canonical)	CC1=C2CCC(CC2=C(C=C1)C)C(C)(C)O
SMILES (Isomeric)	CC1=C2CC[C@H](CC2=C(C=C1)C)C(C)(C)O
InChI	InChI=1S/C15H22O/c1-10-5-6-11(2)14-9-12(15(3,4)16)7-8-13(10)14/h5-6,12,16H,7-9H2,1-4H3/t12-/m1/s1
InChI Key	AFBBWQXTLZVDEE-GFCCVEGCSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₂₂O
Molecular Weight	218.33 g/mol
Exact Mass	218.167065321 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	3.50
Atomic LogP (AlogP)	3.18
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9255	92.55%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5599	55.99%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9678	96.78%
OATP1B3 inhibitior	+	0.9208	92.08%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7120	71.20%
P-glycoprotein inhibitior	-	0.9629	96.29%
P-glycoprotein substrate	-	0.9069	90.69%
CYP3A4 substrate	-	0.5980	59.80%
CYP2C9 substrate	+	0.6302	63.02%
CYP2D6 substrate	+	0.3933	39.33%
CYP3A4 inhibition	-	0.9386	93.86%
CYP2C9 inhibition	-	0.6444	64.44%
CYP2C19 inhibition	-	0.5194	51.94%
CYP2D6 inhibition	-	0.8851	88.51%
CYP1A2 inhibition	-	0.5569	55.69%
CYP2C8 inhibition	-	0.7226	72.26%
CYP inhibitory promiscuity	-	0.7658	76.58%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6911	69.11%
Carcinogenicity (trinary)	Non-required	0.6395	63.95%
Eye corrosion	-	0.9348	93.48%
Eye irritation	-	0.6529	65.29%
Skin irritation	-	0.6235	62.35%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7411	74.11%
Micronuclear	-	0.9741	97.41%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	-	0.5366	53.66%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.8146	81.46%
Acute Oral Toxicity (c)	III	0.7789	77.89%
Estrogen receptor binding	-	0.7362	73.62%
Androgen receptor binding	-	0.7432	74.32%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6019	60.19%
Aromatase binding	-	0.8752	87.52%
PPAR gamma	+	0.5457	54.57%
Honey bee toxicity	-	0.9770	97.70%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9872	98.72%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.03%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.06%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.26%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.51%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.80%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.17%	93.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.48%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.08%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	81.47%	91.49%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.