[4-(1-Hydroxy-5-methylnaphthalen-2-yl)-2-methyl-4-oxobutyl] acetate

Details

• Internal ID: 01dc3736-9ad4-4a03-ba4c-178c8f46e5bd
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: [4-(1-hydroxy-5-methylnaphthalen-2-yl)-2-methyl-4-oxobutyl] acetate
• SMILES (Canonical): CC1=C2C=CC(=C(C2=CC=C1)O)C(=O)CC(C)COC(=O)C
• SMILES (Isomeric): CC1=C2C=CC(=C(C2=CC=C1)O)C(=O)CC(C)COC(=O)C
• InChI: InChI=1S/C18H20O4/c1-11(10-22-13(3)19)9-17(20)16-8-7-14-12(2)5-4-6-15(14)18(16)21/h4-8,11,21H,9-10H2,1-3H3
• InChI Key: IEAVPUOPDGFUOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.8720	87.20%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8433	84.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.8966	89.66%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6609	66.09%
P-glycoprotein inhibitior	-	0.5944	59.44%
P-glycoprotein substrate	-	0.6969	69.69%
CYP3A4 substrate	+	0.5605	56.05%
CYP2C9 substrate	+	0.6171	61.71%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	-	0.8944	89.44%
CYP2C9 inhibition	-	0.5196	51.96%
CYP2C19 inhibition	-	0.6545	65.45%
CYP2D6 inhibition	-	0.8545	85.45%
CYP1A2 inhibition	+	0.8310	83.10%
CYP2C8 inhibition	-	0.7713	77.13%
CYP inhibitory promiscuity	-	0.7640	76.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8471	84.71%
Carcinogenicity (trinary)	Non-required	0.6099	60.99%
Eye corrosion	-	0.9944	99.44%
Eye irritation	-	0.8061	80.61%
Skin irritation	-	0.8418	84.18%
Skin corrosion	-	0.9770	97.70%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6723	67.23%
Micronuclear	-	0.6126	61.26%
Hepatotoxicity	-	0.6215	62.15%
skin sensitisation	-	0.8930	89.30%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6821	68.21%
Acute Oral Toxicity (c)	III	0.4906	49.06%
Estrogen receptor binding	+	0.8196	81.96%
Androgen receptor binding	-	0.5452	54.52%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7180	71.80%
Aromatase binding	+	0.6137	61.37%
PPAR gamma	+	0.5274	52.74%
Honey bee toxicity	-	0.8956	89.56%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.21%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.67%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.85%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.78%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.93%	95.50%
CHEMBL2535	P11166	Glucose transporter	84.99%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.55%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.30%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.79%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.64%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.41%	96.00%

Plants that contains it

• Salvia miltiorrhiza

Cross-Links

• PubChem: 11558483
• NPASS: NPC87832
• LOTUS: LTS0223144
• wikiData: Q105111662