Eurotiumide G

Details

• Internal ID: 84bfbb20-9131-4b55-ab87-a50ff4a8fd29
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids
• IUPAC Name: (7R,8R,10R)-7,10-dimethoxy-2,2-dimethyl-8-pentyl-8,10-dihydro-7H-pyrano[4,3-h]chromen-6-ol
• InChI: InChI=1S/C21H30O5/c1-6-7-8-9-15-19(23-4)16-14(22)12-13-10-11-21(2,3)26-18(13)17(16)20(24-5)25-15/h10-12,15,19-20,22H,6-9H2,1-5H3/t15-,19+,20-/m1/s1
• InChI Key: HSPFKRKQHGQFJG-UIAACRFSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20932405 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.89
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	+	0.8528	85.28%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5799	57.99%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8244	82.44%
OATP1B3 inhibitior	+	0.8469	84.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7744	77.44%
P-glycoprotein inhibitior	+	0.6823	68.23%
P-glycoprotein substrate	+	0.5094	50.94%
CYP3A4 substrate	+	0.6110	61.10%
CYP2C9 substrate	+	0.5715	57.15%
CYP2D6 substrate	-	0.7102	71.02%
CYP3A4 inhibition	-	0.7885	78.85%
CYP2C9 inhibition	-	0.8829	88.29%
CYP2C19 inhibition	-	0.8150	81.50%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	-	0.7977	79.77%
CYP2C8 inhibition	+	0.7502	75.02%
CYP inhibitory promiscuity	-	0.7397	73.97%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6120	61.20%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9211	92.11%
Skin irritation	-	0.7570	75.70%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7004	70.04%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6921	69.21%
skin sensitisation	-	0.8028	80.28%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5211	52.11%
Acute Oral Toxicity (c)	III	0.6132	61.32%
Estrogen receptor binding	+	0.8430	84.30%
Androgen receptor binding	+	0.7853	78.53%
Thyroid receptor binding	+	0.7367	73.67%
Glucocorticoid receptor binding	+	0.7895	78.95%
Aromatase binding	+	0.5181	51.81%
PPAR gamma	+	0.6360	63.60%
Honey bee toxicity	-	0.8931	89.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6357	63.57%
Fish aquatic toxicity	+	0.9782	97.82%

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	99.17%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.20%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.41%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.72%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.38%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	87.13%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.15%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	83.48%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	82.63%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122204006
• LOTUS: LTS0047850
• wikiData: Q77374464