[8-(Hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate

Details

• Internal ID: 7dc5108b-4a00-45f7-a985-36f3e02d0bf1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate
• InChI: InChI=1S/C17H20O7/c1-8-15-13(23-16(8)20)5-10(7-18)3-4-12(22-9(2)19)11-6-14(15)24-17(11)21/h6,10,12-15,18H,1,3-5,7H2,2H3
• InChI Key: GJZCYYPVEVTANZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₇
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.12090297 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	-	0.6087	60.87%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8385	83.85%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8689	86.89%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.7812	78.12%
OCT2 inhibitior	-	0.6820	68.20%
BSEP inhibitior	-	0.8422	84.22%
P-glycoprotein inhibitior	-	0.7679	76.79%
P-glycoprotein substrate	-	0.6946	69.46%
CYP3A4 substrate	+	0.5960	59.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9021	90.21%
CYP3A4 inhibition	-	0.7695	76.95%
CYP2C9 inhibition	-	0.7828	78.28%
CYP2C19 inhibition	-	0.8338	83.38%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.6066	60.66%
CYP2C8 inhibition	-	0.6119	61.19%
CYP inhibitory promiscuity	-	0.8343	83.43%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.5238	52.38%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.7558	75.58%
Skin irritation	-	0.6465	64.65%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5455	54.55%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6211	62.11%
skin sensitisation	-	0.8415	84.15%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6449	64.49%
Acute Oral Toxicity (c)	III	0.5312	53.12%
Estrogen receptor binding	+	0.7894	78.94%
Androgen receptor binding	-	0.6260	62.60%
Thyroid receptor binding	-	0.7169	71.69%
Glucocorticoid receptor binding	+	0.7388	73.88%
Aromatase binding	-	0.6123	61.23%
PPAR gamma	-	0.6460	64.60%
Honey bee toxicity	-	0.7457	74.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8884	88.84%

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	96.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.27%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.68%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	84.25%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.61%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.61%	92.62%

Plants that contains it

• Melampodium leucanthum

Cross-Links

• PubChem: 162911553
• LOTUS: LTS0155320
• wikiData: Q105009651