(6,9,10-Trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) 2-methylprop-2-enoate

Details

• Internal ID: 25aeaad9-5e48-43eb-ba29-dc70befa42a6
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) 2-methylprop-2-enoate
• SMILES (Canonical): CC1CCC2C3(C1(C(C4=C(C3=O)OC=C4C)OC(=O)C(=C)C)C)O2
• SMILES (Isomeric): CC1CCC2C3(C1(C(C4=C(C3=O)OC=C4C)OC(=O)C(=C)C)C)O2
• InChI: InChI=1S/C19H22O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8,11-12,16H,1,6-7H2,2-5H3
• InChI Key: XEYJLCKQLFSWLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 69.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.52
• 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	+	0.9903	99.03%
Caco-2	+	0.5890	58.90%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6300	63.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.8748	87.48%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7988	79.88%
P-glycoprotein inhibitior	-	0.6164	61.64%
P-glycoprotein substrate	-	0.7415	74.15%
CYP3A4 substrate	+	0.6682	66.82%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	+	0.5667	56.67%
CYP2C9 inhibition	-	0.7650	76.50%
CYP2C19 inhibition	-	0.6890	68.90%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	+	0.5271	52.71%
CYP2C8 inhibition	+	0.4656	46.56%
CYP inhibitory promiscuity	-	0.6682	66.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4898	48.98%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.6500	65.00%
Skin corrosion	-	0.8746	87.46%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6457	64.57%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6784	67.84%
skin sensitisation	-	0.7090	70.90%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4509	45.09%
Acute Oral Toxicity (c)	III	0.4221	42.21%
Estrogen receptor binding	+	0.8414	84.14%
Androgen receptor binding	+	0.6446	64.46%
Thyroid receptor binding	+	0.5915	59.15%
Glucocorticoid receptor binding	+	0.7081	70.81%
Aromatase binding	+	0.6967	69.67%
PPAR gamma	+	0.7974	79.74%
Honey bee toxicity	-	0.6853	68.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	98.21%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.54%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.47%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.58%	91.19%
CHEMBL1871	P10275	Androgen Receptor	83.49%	96.43%
CHEMBL1951	P21397	Monoamine oxidase A	83.49%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.41%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.35%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.25%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.33%	86.33%

Plants that contains it

• Euryops linifolius
• Senecio caudatus

Cross-Links

• PubChem: 14237561
• LOTUS: LTS0170982
• wikiData: Q105326838