[3-(Hydroxymethyl)-2-methyl-13-(2-methylbut-2-enoyloxy)-6,10-dimethylidene-5,11-dioxo-4,12-dioxatricyclo[7.3.1.02,7]tridecan-8-yl] 2,3-dimethyloxirane-2-carboxylate

Details

• Internal ID: 30516c05-f708-45a4-a94f-f34d5ab5c654
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [3-(hydroxymethyl)-2-methyl-13-(2-methylbut-2-enoyloxy)-6,10-dimethylidene-5,11-dioxo-4,12-dioxatricyclo[7.3.1.02,7]tridecan-8-yl] 2,3-dimethyloxirane-2-carboxylate
• InChI: InChI=1S/C25H30O10/c1-8-10(2)20(27)32-18-15-11(3)21(28)34-19(18)24(6)14(9-26)31-22(29)12(4)16(24)17(15)33-23(30)25(7)13(5)35-25/h8,13-19,26H,3-4,9H2,1-2,5-7H3
• InChI Key: LSFSZCQJZMAWLF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₁₀
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.18389715 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9502	95.02%
Caco-2	-	0.7319	73.19%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6997	69.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8514	85.14%
OATP1B3 inhibitior	+	0.8985	89.85%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6090	60.90%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.5232	52.32%
CYP3A4 substrate	+	0.6471	64.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8879	88.79%
CYP3A4 inhibition	-	0.6446	64.46%
CYP2C9 inhibition	-	0.9378	93.78%
CYP2C19 inhibition	-	0.9059	90.59%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8610	86.10%
CYP2C8 inhibition	-	0.6775	67.75%
CYP inhibitory promiscuity	-	0.8679	86.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6800	68.00%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.8924	89.24%
Skin irritation	-	0.6444	64.44%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5391	53.91%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.6717	67.17%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6922	69.22%
Acute Oral Toxicity (c)	III	0.4634	46.34%
Estrogen receptor binding	+	0.7585	75.85%
Androgen receptor binding	+	0.6813	68.13%
Thyroid receptor binding	+	0.6321	63.21%
Glucocorticoid receptor binding	+	0.6370	63.70%
Aromatase binding	+	0.5950	59.50%
PPAR gamma	+	0.7283	72.83%
Honey bee toxicity	-	0.7042	70.42%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8822	88.22%

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	96.92%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.95%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.76%	91.07%
CHEMBL221	P23219	Cyclooxygenase-1	90.63%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.70%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.65%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.59%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.92%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.25%	97.14%

Plants that contains it

• Zinnia citrea

Cross-Links

• PubChem: 163009273
• LOTUS: LTS0178553
• wikiData: Q105156492