Methyl 3-(5-methoxy-2,2,8,8-tetramethylpyrano[2,3-h]chromen-6-yl)propanoate

Details

• Internal ID: 6502fd67-d5b3-46bf-a2a0-c828b7e9b11e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: methyl 3-(5-methoxy-2,2,8,8-tetramethylpyrano[2,3-h]chromen-6-yl)propanoate
• InChI: InChI=1S/C21H26O5/c1-20(2)11-9-14-17(24-6)13(7-8-16(22)23-5)18-15(19(14)26-20)10-12-21(3,4)25-18/h9-12H,7-8H2,1-6H3
• InChI Key: FQYNZRNJZPGTHU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.9136	91.36%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7418	74.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7821	78.21%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7979	79.79%
P-glycoprotein inhibitior	+	0.5795	57.95%
P-glycoprotein substrate	-	0.7586	75.86%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8032	80.32%
CYP3A4 inhibition	-	0.7506	75.06%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.7285	72.85%
CYP2D6 inhibition	-	0.8775	87.75%
CYP1A2 inhibition	-	0.6881	68.81%
CYP2C8 inhibition	-	0.7290	72.90%
CYP inhibitory promiscuity	-	0.5689	56.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5502	55.02%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.5920	59.20%
Skin irritation	-	0.7479	74.79%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6653	66.53%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5865	58.65%
skin sensitisation	-	0.7778	77.78%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6933	69.33%
Acute Oral Toxicity (c)	III	0.5422	54.22%
Estrogen receptor binding	+	0.8975	89.75%
Androgen receptor binding	-	0.5412	54.12%
Thyroid receptor binding	+	0.7644	76.44%
Glucocorticoid receptor binding	+	0.7843	78.43%
Aromatase binding	+	0.7343	73.43%
PPAR gamma	+	0.7893	78.93%
Honey bee toxicity	-	0.8496	84.96%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9463	94.63%

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	98.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.57%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.95%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.52%	85.14%
CHEMBL4208	P20618	Proteasome component C5	83.06%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.93%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.66%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.20%	94.33%

Plants that contains it

• Philotheca wonganensis

Cross-Links

• PubChem: 15294040
• LOTUS: LTS0191870
• wikiData: Q105000002