7-Hydroxy-11-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one

Details

• Internal ID: 1f22b1f4-6013-4e23-b2f1-7f7be6cea7ad
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 7-hydroxy-11-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-one
• InChI: InChI=1S/C14H14O3/c1-7(2)8-3-4-9-11(15)6-5-10-12(9)13(8)17-14(10)16/h5-6,8,13,15H,1,3-4H2,2H3
• InChI Key: UPXYHXRFSROPHM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	+	0.5155	51.55%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7574	75.74%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9393	93.93%
P-glycoprotein inhibitior	-	0.9372	93.72%
P-glycoprotein substrate	-	0.8604	86.04%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.8060	80.60%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	-	0.5557	55.57%
CYP2C9 inhibition	+	0.6058	60.58%
CYP2C19 inhibition	+	0.7719	77.19%
CYP2D6 inhibition	-	0.7742	77.42%
CYP1A2 inhibition	+	0.9114	91.14%
CYP2C8 inhibition	-	0.8654	86.54%
CYP inhibitory promiscuity	+	0.6469	64.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4272	42.72%
Eye corrosion	-	0.9642	96.42%
Eye irritation	+	0.5416	54.16%
Skin irritation	-	0.6089	60.89%
Skin corrosion	-	0.8928	89.28%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6930	69.30%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5466	54.66%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4744	47.44%
Acute Oral Toxicity (c)	III	0.4568	45.68%
Estrogen receptor binding	+	0.5364	53.64%
Androgen receptor binding	+	0.5506	55.06%
Thyroid receptor binding	-	0.5075	50.75%
Glucocorticoid receptor binding	-	0.5453	54.53%
Aromatase binding	-	0.7710	77.10%
PPAR gamma	-	0.6336	63.36%
Honey bee toxicity	-	0.9102	91.02%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.46%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.57%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.81%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.46%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.71%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.46%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.05%	93.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.74%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.43%	86.33%

Plants that contains it

• Ligularia fischeri

Cross-Links

• PubChem: 162941063
• LOTUS: LTS0129851
• wikiData: Q105277054