16,16-Dimethyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,10,12,14-hexaen-9-one

Details

• Internal ID: 5bc5fcb4-4066-46dc-a0db-a44f47201871
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: 16,16-dimethyl-3,8,17-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1,4,6,10,12,14-hexaen-9-one
• InChI: InChI=1S/C16H12O4/c1-16(2)7-5-10-9-3-4-12(17)19-13(9)11-6-8-18-14(11)15(10)20-16/h3-8H,1-2H3
• InChI Key: ZPHRMAVWOHUQAA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₄
• Molecular Weight: 268.26 g/mol
• Exact Mass: 268.07355886 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6750	67.50%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7353	73.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4671	46.71%
P-glycoprotein inhibitior	-	0.5817	58.17%
P-glycoprotein substrate	-	0.7751	77.51%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6785	67.85%
CYP2D6 substrate	-	0.8381	83.81%
CYP3A4 inhibition	+	0.7044	70.44%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.7050	70.50%
CYP2D6 inhibition	-	0.6153	61.53%
CYP1A2 inhibition	+	0.5331	53.31%
CYP2C8 inhibition	-	0.7250	72.50%
CYP inhibitory promiscuity	+	0.6886	68.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.3653	36.53%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.6822	68.22%
Skin irritation	-	0.6496	64.96%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3750	37.50%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7749	77.49%
skin sensitisation	-	0.5658	56.58%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4713	47.13%
Acute Oral Toxicity (c)	III	0.4970	49.70%
Estrogen receptor binding	+	0.9234	92.34%
Androgen receptor binding	+	0.7598	75.98%
Thyroid receptor binding	+	0.6538	65.38%
Glucocorticoid receptor binding	+	0.9038	90.38%
Aromatase binding	+	0.8216	82.16%
PPAR gamma	+	0.7623	76.23%
Honey bee toxicity	-	0.8555	85.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9848	98.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.85%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.86%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.60%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.24%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.02%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.97%	85.30%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.54%	94.03%
CHEMBL1951	P21397	Monoamine oxidase A	80.45%	91.49%

Plants that contains it

• Dorstenia gigas

Cross-Links

• PubChem: 12044296
• LOTUS: LTS0111885
• wikiData: Q105380911