5-Ethylidene-2-hydroxy-2-methyl-3-methylidenehexanedioic acid

Details

• Internal ID: 5e02f6d7-1ac5-41b6-8cb1-ae18a364fed0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 5-ethylidene-2-hydroxy-2-methyl-3-methylidenehexanedioic acid
• SMILES (Canonical): CC=C(CC(=C)C(C)(C(=O)O)O)C(=O)O
• SMILES (Isomeric): CC=C(CC(=C)C(C)(C(=O)O)O)C(=O)O
• InChI: InChI=1S/C10H14O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,15H,2,5H2,1,3H3,(H,11,12)(H,13,14)
• InChI Key: AKOXKNVOTFFDSM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.80
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8487	84.87%
Caco-2	-	0.8611	86.11%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7454	74.54%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9437	94.37%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.9594	95.94%
CYP3A4 substrate	-	0.6071	60.71%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.9086	90.86%
CYP3A4 inhibition	-	0.8749	87.49%
CYP2C9 inhibition	-	0.7219	72.19%
CYP2C19 inhibition	-	0.8575	85.75%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.9022	90.22%
CYP2C8 inhibition	-	0.9530	95.30%
CYP inhibitory promiscuity	-	0.9407	94.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6033	60.33%
Carcinogenicity (trinary)	Non-required	0.7429	74.29%
Eye corrosion	-	0.8245	82.45%
Eye irritation	+	0.8573	85.73%
Skin irritation	+	0.5395	53.95%
Skin corrosion	-	0.8344	83.44%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8210	82.10%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5553	55.53%
skin sensitisation	+	0.6608	66.08%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6914	69.14%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6000	60.00%
Acute Oral Toxicity (c)	III	0.5112	51.12%
Estrogen receptor binding	-	0.7991	79.91%
Androgen receptor binding	-	0.7169	71.69%
Thyroid receptor binding	-	0.7016	70.16%
Glucocorticoid receptor binding	-	0.5630	56.30%
Aromatase binding	-	0.7956	79.56%
PPAR gamma	-	0.7604	76.04%
Honey bee toxicity	-	0.9521	95.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9643	96.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.80%	89.34%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.53%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	85.39%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.04%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.28%	99.17%

Plants that contains it

• Senecio angulatus

Cross-Links

• PubChem: 73845285
• LOTUS: LTS0019955
• wikiData: Q104913770