[4-(3-Methylbut-2-enyl)-3-oxo-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-8-yl] propanoate

Details

• Internal ID: e250779c-d4ac-40c9-89f1-201f7ad6c36e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [4-(3-methylbut-2-enyl)-3-oxo-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-8-yl] propanoate
• InChI: InChI=1S/C19H20O5/c1-4-16(20)23-15-10-22-18-13(9-8-11(2)3)19(21)24-14-7-5-6-12(15)17(14)18/h5-8,15H,4,9-10H2,1-3H3
• InChI Key: HLGOQJMZWVUWIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.69
• 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	+	0.9915	99.15%
Caco-2	+	0.6711	67.11%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8080	80.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8743	87.43%
OATP1B3 inhibitior	+	0.8919	89.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7753	77.53%
P-glycoprotein inhibitior	+	0.7692	76.92%
P-glycoprotein substrate	-	0.5289	52.89%
CYP3A4 substrate	+	0.5984	59.84%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.7486	74.86%
CYP2C9 inhibition	+	0.5203	52.03%
CYP2C19 inhibition	+	0.8035	80.35%
CYP2D6 inhibition	-	0.8066	80.66%
CYP1A2 inhibition	+	0.7423	74.23%
CYP2C8 inhibition	-	0.5765	57.65%
CYP inhibitory promiscuity	+	0.7105	71.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7163	71.63%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.7803	78.03%
Skin irritation	-	0.8211	82.11%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4068	40.68%
Micronuclear	-	0.6126	61.26%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.6882	68.82%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8466	84.66%
Acute Oral Toxicity (c)	III	0.6706	67.06%
Estrogen receptor binding	+	0.8516	85.16%
Androgen receptor binding	+	0.6634	66.34%
Thyroid receptor binding	-	0.6645	66.45%
Glucocorticoid receptor binding	+	0.8426	84.26%
Aromatase binding	-	0.5914	59.14%
PPAR gamma	+	0.8282	82.82%
Honey bee toxicity	-	0.7518	75.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.37%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.32%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.13%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.48%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.91%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.18%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.28%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.13%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.04%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.72%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.19%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.10%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.99%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.99%	100.00%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 162892272
• LOTUS: LTS0018874
• wikiData: Q105030146