Purpszilbysjem-bpldgkmqsa-

Details

• Internal ID: a0f5effa-e132-4a03-bd53-6a5d959b4f9a
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2S,3R,4R)-3,4-dihydroxy-2-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C15H18O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,14-15,17-18H,8H2,1-2H3/t12-,14-,15-/m1/s1
• InChI Key: PURPSZILBYSJEM-BPLDGKMQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• PURPSZILBYSJEM-BPLDGKMQSA-
• DTXSID601131117
• 265644-25-5
• (2S,3R,4R)-3,4-Dihydro-3,4-dihydroxy-2-(3-methyl-2-buten-1-yl)-1(2H)-naphthalenone
• InChI=1/C15H18O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,14-15,17-18H,8H2,1-2H3/t12-,14-,15-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6462	64.62%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8109	81.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8741	87.41%
OATP1B3 inhibitior	+	0.9651	96.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8355	83.55%
P-glycoprotein inhibitior	-	0.9374	93.74%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	-	0.5055	50.55%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8058	80.58%
CYP3A4 inhibition	-	0.8455	84.55%
CYP2C9 inhibition	+	0.8929	89.29%
CYP2C19 inhibition	+	0.6027	60.27%
CYP2D6 inhibition	-	0.5693	56.93%
CYP1A2 inhibition	+	0.8634	86.34%
CYP2C8 inhibition	-	0.8919	89.19%
CYP inhibitory promiscuity	+	0.7945	79.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6397	63.97%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.5077	50.77%
Skin irritation	-	0.5850	58.50%
Skin corrosion	-	0.8530	85.30%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6085	60.85%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.5781	57.81%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7509	75.09%
Acute Oral Toxicity (c)	III	0.6083	60.83%
Estrogen receptor binding	-	0.7694	76.94%
Androgen receptor binding	-	0.5986	59.86%
Thyroid receptor binding	-	0.5447	54.47%
Glucocorticoid receptor binding	-	0.6566	65.66%
Aromatase binding	-	0.8377	83.77%
PPAR gamma	-	0.5800	58.00%
Honey bee toxicity	-	0.8999	89.99%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.14%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.29%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.87%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.87%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.06%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.84%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.65%	86.33%

Plants that contains it

• Ekmanianthe longiflora

Cross-Links

• PubChem: 10562371
• LOTUS: LTS0149323
• wikiData: Q105215246