4-Methoxy-5,11,11-trimethyltetracyclo[7.6.0.02,7.010,15]pentadeca-2(7),3,5,10(15)-tetraene-8,14-dione

Details

• Internal ID: adf39a8b-1869-43c2-815d-ed11746dda8f
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 4-methoxy-5,11,11-trimethyltetracyclo[7.6.0.02,7.010,15]pentadeca-2(7),3,5,10(15)-tetraene-8,14-dione
• InChI: InChI=1S/C19H20O3/c1-9-7-11-10(8-13(9)22-4)14-15-12(20)5-6-19(2,3)17(15)16(14)18(11)21/h7-8,14,16H,5-6H2,1-4H3
• InChI Key: MFDIRQZUSKKMNW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• 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	+	0.8140	81.40%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8345	83.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4831	48.31%
P-glycoprotein inhibitior	-	0.7048	70.48%
P-glycoprotein substrate	-	0.8331	83.31%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8234	82.34%
CYP3A4 inhibition	+	0.5164	51.64%
CYP2C9 inhibition	+	0.7123	71.23%
CYP2C19 inhibition	+	0.7438	74.38%
CYP2D6 inhibition	-	0.7998	79.98%
CYP1A2 inhibition	+	0.6304	63.04%
CYP2C8 inhibition	-	0.6577	65.77%
CYP inhibitory promiscuity	+	0.5866	58.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8531	85.31%
Carcinogenicity (trinary)	Non-required	0.5015	50.15%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.7249	72.49%
Skin irritation	-	0.6853	68.53%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6313	63.13%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	-	0.6940	69.40%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5490	54.90%
Acute Oral Toxicity (c)	III	0.6056	60.56%
Estrogen receptor binding	+	0.7152	71.52%
Androgen receptor binding	+	0.5342	53.42%
Thyroid receptor binding	-	0.5185	51.85%
Glucocorticoid receptor binding	+	0.6462	64.62%
Aromatase binding	+	0.6460	64.60%
PPAR gamma	+	0.7724	77.24%
Honey bee toxicity	-	0.7277	72.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9958	99.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.37%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.88%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.27%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.44%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.82%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	87.65%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL2535	P11166	Glucose transporter	87.15%	98.75%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.88%	90.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.24%	93.40%
CHEMBL1907	P15144	Aminopeptidase N	83.58%	93.31%
CHEMBL1871	P10275	Androgen Receptor	82.71%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.50%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.92%	96.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.92%	91.07%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	81.61%	98.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.45%	97.33%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.37%	92.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.29%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.84%	93.03%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.83%	94.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.42%	92.62%
CHEMBL259	P32245	Melanocortin receptor 4	80.33%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.23%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.03%	93.99%

Plants that contains it

• Cnidoscolus quercifolius

Cross-Links

• PubChem: 162851679
• LOTUS: LTS0115830
• wikiData: Q105162574