(3,15-Dimethyl-4-oxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl) 2-methylbut-2-enoate

Details

• Internal ID: 0512c220-e625-40bb-8b40-d5bd321526a1
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3,15-dimethyl-4-oxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl) 2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O5/c1-5-10(2)18(21)24-14-7-6-12-8-15-16(11(3)19(22)25-15)17-20(12,4)13(14)9-23-17/h5,12-15,17H,6-9H2,1-4H3
• InChI Key: MUXTXXHPWMSRDG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.7026	70.26%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8586	85.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5843	58.43%
P-glycoprotein inhibitior	-	0.5158	51.58%
P-glycoprotein substrate	-	0.5675	56.75%
CYP3A4 substrate	+	0.6940	69.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.8146	81.46%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	-	0.9143	91.43%
CYP2D6 inhibition	-	0.9444	94.44%
CYP1A2 inhibition	-	0.7403	74.03%
CYP2C8 inhibition	-	0.6043	60.43%
CYP inhibitory promiscuity	-	0.8345	83.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4836	48.36%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9238	92.38%
Skin irritation	-	0.5451	54.51%
Skin corrosion	-	0.9061	90.61%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8536	85.36%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5541	55.41%
skin sensitisation	-	0.8265	82.65%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6026	60.26%
Acute Oral Toxicity (c)	III	0.6219	62.19%
Estrogen receptor binding	+	0.8990	89.90%
Androgen receptor binding	+	0.5962	59.62%
Thyroid receptor binding	+	0.6464	64.64%
Glucocorticoid receptor binding	+	0.7843	78.43%
Aromatase binding	-	0.5667	56.67%
PPAR gamma	+	0.6654	66.54%
Honey bee toxicity	-	0.6118	61.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9914	99.14%

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	95.87%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.10%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	90.50%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	88.51%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.55%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.29%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.85%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.27%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.45%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.80%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.61%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.62%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%

Plants that contains it

• Hertia pallens

Cross-Links

• PubChem: 163051269
• LOTUS: LTS0096685
• wikiData: Q105172799