7-Ethyl-4,9-dihydroxyundec-7-ene-3,6-dione

Details

• Internal ID: ac4606c7-f210-440e-932e-d6dcd1705a01
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione
• SMILES (Canonical): CCC(C=C(CC)C(=O)CC(C(=O)CC)O)O
• SMILES (Isomeric): CCC(C=C(CC)C(=O)CC(C(=O)CC)O)O
• InChI: InChI=1S/C13H22O4/c1-4-9(7-10(14)5-2)12(16)8-13(17)11(15)6-3/h7,10,13-14,17H,4-6,8H2,1-3H3
• InChI Key: CYGJFSHNKYCQCA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₄
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9456	94.56%
Caco-2	+	0.7994	79.94%
Blood Brain Barrier	+	0.5304	53.04%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7457	74.57%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.8576	85.76%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8322	83.22%
P-glycoprotein inhibitior	-	0.9105	91.05%
P-glycoprotein substrate	-	0.9315	93.15%
CYP3A4 substrate	-	0.6161	61.61%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.6931	69.31%
CYP2C9 inhibition	-	0.8469	84.69%
CYP2C19 inhibition	-	0.7919	79.19%
CYP2D6 inhibition	-	0.8745	87.45%
CYP1A2 inhibition	-	0.8969	89.69%
CYP2C8 inhibition	-	0.9155	91.55%
CYP inhibitory promiscuity	-	0.8970	89.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.8752	87.52%
Eye irritation	-	0.5597	55.97%
Skin irritation	-	0.7326	73.26%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6825	68.25%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7922	79.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6929	69.29%
Acute Oral Toxicity (c)	III	0.4751	47.51%
Estrogen receptor binding	-	0.5483	54.83%
Androgen receptor binding	-	0.6499	64.99%
Thyroid receptor binding	-	0.6633	66.33%
Glucocorticoid receptor binding	-	0.6844	68.44%
Aromatase binding	-	0.8373	83.73%
PPAR gamma	-	0.7945	79.45%
Honey bee toxicity	-	0.8770	87.70%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8825	88.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.77%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.50%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.37%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.32%	97.21%

Plants that contains it

• Lilium auratum
• Lilium henryi
• Lilium mackliniae
• Lilium regale
• Lilium speciosum

Cross-Links

• PubChem: 135370518
• LOTUS: LTS0198073
• wikiData: Q105204410