(-)-Eurotiumide A

Details

• Internal ID: b3c1017d-1176-47c4-a8b7-1ee291d1ad46
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: (3R,4S)-5,8-dihydroxy-4-methoxy-7-(3-methylbut-2-enyl)-3-pentyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C20H28O5/c1-5-6-7-8-15-19(24-4)16-14(21)11-13(10-9-12(2)3)18(22)17(16)20(23)25-15/h9,11,15,19,21-22H,5-8,10H2,1-4H3/t15-,19-/m1/s1
• InChI Key: SOCRUGYUGDSRET-DNVCBOLYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9778	97.78%
Caco-2	+	0.6686	66.86%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6789	67.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8110	81.10%
OATP1B3 inhibitior	+	0.8352	83.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8061	80.61%
P-glycoprotein inhibitior	-	0.5430	54.30%
P-glycoprotein substrate	-	0.7248	72.48%
CYP3A4 substrate	+	0.5774	57.74%
CYP2C9 substrate	+	0.6330	63.30%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.6932	69.32%
CYP2C9 inhibition	-	0.5241	52.41%
CYP2C19 inhibition	+	0.7415	74.15%
CYP2D6 inhibition	-	0.6678	66.78%
CYP1A2 inhibition	+	0.7631	76.31%
CYP2C8 inhibition	+	0.5589	55.89%
CYP inhibitory promiscuity	+	0.6134	61.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7034	70.34%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8070	80.70%
Skin irritation	-	0.7566	75.66%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4559	45.59%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7945	79.45%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4782	47.82%
Acute Oral Toxicity (c)	III	0.5091	50.91%
Estrogen receptor binding	+	0.8224	82.24%
Androgen receptor binding	+	0.7624	76.24%
Thyroid receptor binding	+	0.5607	56.07%
Glucocorticoid receptor binding	+	0.8067	80.67%
Aromatase binding	+	0.5984	59.84%
PPAR gamma	+	0.8629	86.29%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	99.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.67%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.62%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.57%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.02%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	90.77%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.40%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.67%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.84%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.06%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.12%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122203996
• LOTUS: LTS0126178
• wikiData: Q77309970