Qfuxwtvaalrojb-uhfffaoysa-

Details

• Internal ID: 9ae74057-cdd7-45bc-8393-84ccfa63e07e
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 1-(3-hydroxy-4-methoxy-1,8-dimethyl-7,8-dihydronaphthalen-2-yl)ethanone
• SMILES (Canonical): CC1CC=CC2=C(C(=C(C(=C12)C)C(=O)C)O)OC
• SMILES (Isomeric): CC1CC=CC2=C(C(=C(C(=C12)C)C(=O)C)O)OC
• InChI: InChI=1S/C15H18O3/c1-8-6-5-7-11-12(8)9(2)13(10(3)16)14(17)15(11)18-4/h5,7-8,17H,6H2,1-4H3
• InChI Key: QFUXWTVAALROJB-UHFFFAOYSA-N
• Popularity: 0 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): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• InChI=1/C15H18O3/c1-8-6-5-7-11-12(8)9(2)13(10(3)16)14(17)15(11)18-4/h5,7-8,17H,6H2,1-4H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6931	69.31%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6881	68.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9698	96.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7181	71.81%
P-glycoprotein inhibitior	-	0.9228	92.28%
P-glycoprotein substrate	-	0.7818	78.18%
CYP3A4 substrate	+	0.5462	54.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8173	81.73%
CYP3A4 inhibition	-	0.7854	78.54%
CYP2C9 inhibition	-	0.8912	89.12%
CYP2C19 inhibition	-	0.6774	67.74%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	+	0.9010	90.10%
CYP2C8 inhibition	-	0.7799	77.99%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9263	92.63%
Carcinogenicity (trinary)	Non-required	0.4499	44.99%
Eye corrosion	-	0.9542	95.42%
Eye irritation	+	0.5492	54.92%
Skin irritation	-	0.5982	59.82%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5749	57.49%
Micronuclear	+	0.5318	53.18%
Hepatotoxicity	-	0.6267	62.67%
skin sensitisation	-	0.6531	65.31%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.9307	93.07%
Acute Oral Toxicity (c)	III	0.5619	56.19%
Estrogen receptor binding	-	0.5958	59.58%
Androgen receptor binding	-	0.6664	66.64%
Thyroid receptor binding	-	0.5792	57.92%
Glucocorticoid receptor binding	-	0.6215	62.15%
Aromatase binding	-	0.8118	81.18%
PPAR gamma	-	0.6710	67.10%
Honey bee toxicity	-	0.9231	92.31%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9819	98.19%

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	96.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.38%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.26%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.75%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.61%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.72%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.53%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%

Plants that contains it

• Parasenecio auriculatus

Cross-Links

• PubChem: 50937020
• LOTUS: LTS0041189
• wikiData: Q105219780