11-(Hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol

Details

• Internal ID: 1ff639a1-23ea-4455-9bd7-424995fca650
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 11-(hydroxymethyl)-1,5,11-trimethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
• InChI: InChI=1S/C15H20O4/c1-9-4-12-10(5-11(9)17)14(3)7-15(18,19-12)6-13(14,2)8-16/h4-5,16-18H,6-8H2,1-3H3
• InChI Key: PQYRPMWTGXYUTL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	+	0.8199	81.99%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6048	60.48%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.8873	88.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7534	75.34%
P-glycoprotein inhibitior	-	0.9573	95.73%
P-glycoprotein substrate	-	0.8635	86.35%
CYP3A4 substrate	-	0.5062	50.62%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.7086	70.86%
CYP3A4 inhibition	-	0.7218	72.18%
CYP2C9 inhibition	-	0.8585	85.85%
CYP2C19 inhibition	-	0.8155	81.55%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.6134	61.34%
CYP2C8 inhibition	-	0.6181	61.81%
CYP inhibitory promiscuity	-	0.8496	84.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.6742	67.42%
Eye corrosion	-	0.9927	99.27%
Eye irritation	+	0.7092	70.92%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6605	66.05%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4899	48.99%
Acute Oral Toxicity (c)	III	0.4942	49.42%
Estrogen receptor binding	+	0.5317	53.17%
Androgen receptor binding	+	0.7269	72.69%
Thyroid receptor binding	+	0.7017	70.17%
Glucocorticoid receptor binding	-	0.6214	62.14%
Aromatase binding	-	0.5650	56.50%
PPAR gamma	-	0.5830	58.30%
Honey bee toxicity	-	0.9727	97.27%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9794	97.94%

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	99.13%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.42%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.30%	90.24%
CHEMBL2581	P07339	Cathepsin D	86.80%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.68%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.94%	91.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.39%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	80.36%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162863072
• LOTUS: LTS0222735
• wikiData: Q104195270