2,2-Dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one

Details

• Internal ID: 059f0fe8-e80f-4b46-8b20-b080e783780e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
• IUPAC Name: 2,2-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
• InChI: InChI=1S/C24H28O3/c1-9-22(3,4)17-14-16-13-15-11-12-18(25)26-20(15)19(23(5,6)10-2)21(16)27-24(17,7)8/h9-14H,1-2H2,3-8H3
• InChI Key: RKVGOIJZZDKZTK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₃
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.02
• H-Bond Acceptor: 3
• 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	+	0.9955	99.55%
Caco-2	+	0.5368	53.68%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7493	74.93%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8877	88.77%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9099	90.99%
P-glycoprotein inhibitior	+	0.6956	69.56%
P-glycoprotein substrate	-	0.8544	85.44%
CYP3A4 substrate	+	0.5543	55.43%
CYP2C9 substrate	-	0.6882	68.82%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	-	0.5422	54.22%
CYP2C9 inhibition	+	0.5491	54.91%
CYP2C19 inhibition	+	0.8137	81.37%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	+	0.6463	64.63%
CYP2C8 inhibition	+	0.4469	44.69%
CYP inhibitory promiscuity	+	0.7208	72.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5405	54.05%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.5952	59.52%
Skin irritation	-	0.6354	63.54%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8146	81.46%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	+	0.4757	47.57%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4767	47.67%
Acute Oral Toxicity (c)	III	0.6794	67.94%
Estrogen receptor binding	+	0.9086	90.86%
Androgen receptor binding	+	0.7726	77.26%
Thyroid receptor binding	+	0.7585	75.85%
Glucocorticoid receptor binding	+	0.7063	70.63%
Aromatase binding	+	0.8676	86.76%
PPAR gamma	+	0.7380	73.80%
Honey bee toxicity	-	0.8072	80.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	96.00%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	95.28%	85.30%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.90%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.20%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.06%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.90%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.59%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.14%	94.00%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 162976931
• LOTUS: LTS0088052
• wikiData: Q105239286