5-Hydroxy-11-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

Details

• Internal ID: 8e89a865-1174-45bd-9922-514bc673cbf7
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 5-hydroxy-11-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
• InChI: InChI=1S/C13H10O4/c1-6-5-7-3-4-8(14)10-9(7)12(11(6)16-2)17-13(10)15/h3-5,14H,1-2H3
• InChI Key: PQWAATQIYOWJBY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₄
• Molecular Weight: 230.22 g/mol
• Exact Mass: 230.05790880 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.5696	56.96%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.8987	89.87%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8111	81.11%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	-	0.9811	98.11%
CYP3A4 substrate	-	0.5742	57.42%
CYP2C9 substrate	-	0.5706	57.06%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	-	0.5546	55.46%
CYP2C9 inhibition	-	0.5485	54.85%
CYP2C19 inhibition	+	0.6699	66.99%
CYP2D6 inhibition	-	0.7833	78.33%
CYP1A2 inhibition	+	0.8729	87.29%
CYP2C8 inhibition	-	0.6437	64.37%
CYP inhibitory promiscuity	+	0.6425	64.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.3764	37.64%
Eye corrosion	-	0.9734	97.34%
Eye irritation	+	0.9879	98.79%
Skin irritation	-	0.6877	68.77%
Skin corrosion	-	0.9837	98.37%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7957	79.57%
Micronuclear	+	0.8859	88.59%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8463	84.63%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.6100	61.00%
Estrogen receptor binding	+	0.7122	71.22%
Androgen receptor binding	+	0.5209	52.09%
Thyroid receptor binding	-	0.5644	56.44%
Glucocorticoid receptor binding	-	0.5496	54.96%
Aromatase binding	+	0.5284	52.84%
PPAR gamma	-	0.4832	48.32%
Honey bee toxicity	-	0.9585	95.85%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9678	96.78%

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	98.32%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.08%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.98%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.76%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.69%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.79%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.49%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.85%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.10%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.42%	93.65%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.03%	80.78%

Plants that contains it

• Hibiscus syriacus

Cross-Links

• PubChem: 10105245
• LOTUS: LTS0196722
• wikiData: Q105213497