4,6-Dihydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one

Details

• Internal ID: a2b54291-bf2e-4da3-ae9c-11f43df30125
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 4,6-dihydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one
• InChI: InChI=1S/C15H18O3/c1-8(2)11-7-15(4,18)12-6-13(16)9(3)5-10(12)14(11)17/h5-8,16,18H,1-4H3
• InChI Key: GXTKMOFOIJHUGC-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): 57.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7246	72.46%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8894	88.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8423	84.23%
P-glycoprotein inhibitior	-	0.9202	92.02%
P-glycoprotein substrate	-	0.8867	88.67%
CYP3A4 substrate	+	0.5122	51.22%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.5766	57.66%
CYP2C9 inhibition	+	0.8595	85.95%
CYP2C19 inhibition	+	0.8922	89.22%
CYP2D6 inhibition	-	0.6664	66.64%
CYP1A2 inhibition	+	0.8634	86.34%
CYP2C8 inhibition	-	0.9520	95.20%
CYP inhibitory promiscuity	+	0.8991	89.91%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8642	86.42%
Carcinogenicity (trinary)	Non-required	0.5491	54.91%
Eye corrosion	-	0.9850	98.50%
Eye irritation	+	0.5804	58.04%
Skin irritation	-	0.5389	53.89%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7517	75.17%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	+	0.6678	66.78%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5952	59.52%
Acute Oral Toxicity (c)	III	0.7829	78.29%
Estrogen receptor binding	+	0.5741	57.41%
Androgen receptor binding	-	0.6223	62.23%
Thyroid receptor binding	+	0.6510	65.10%
Glucocorticoid receptor binding	+	0.6668	66.68%
Aromatase binding	+	0.6340	63.40%
PPAR gamma	-	0.5765	57.65%
Honey bee toxicity	-	0.9454	94.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.10%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.05%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	92.85%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.28%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.05%	93.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.88%	96.38%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.19%	96.67%
CHEMBL4208	P20618	Proteasome component C5	82.89%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.91%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.68%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.62%	80.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.61%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	81.59%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.79%	91.49%

Plants that contains it

• Heterotheca inuloides

Cross-Links

• PubChem: 163003568
• LOTUS: LTS0219560
• wikiData: Q105023394