CID 71437854

Details

• Internal ID: d1eff3fd-037c-491e-91db-6630a3b8e68c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic 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/C10H16O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,6,15H,5H2,1-3H3,(H,11,12)(H,13,14)
• InChI Key: CEYWPVCZMDVGLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₅
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.09977361 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.88
• 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	+	0.8943	89.43%
Caco-2	-	0.6943	69.43%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6325	63.25%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9240	92.40%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.9459	94.59%
CYP3A4 substrate	-	0.6412	64.12%
CYP2C9 substrate	-	0.5754	57.54%
CYP2D6 substrate	-	0.9138	91.38%
CYP3A4 inhibition	-	0.8734	87.34%
CYP2C9 inhibition	-	0.7370	73.70%
CYP2C19 inhibition	-	0.8574	85.74%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	-	0.8810	88.10%
CYP2C8 inhibition	-	0.9840	98.40%
CYP inhibitory promiscuity	-	0.9161	91.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6333	63.33%
Carcinogenicity (trinary)	Non-required	0.6858	68.58%
Eye corrosion	-	0.8656	86.56%
Eye irritation	-	0.7130	71.30%
Skin irritation	-	0.5308	53.08%
Skin corrosion	-	0.8931	89.31%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8237	82.37%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	+	0.5983	59.83%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6202	62.02%
Acute Oral Toxicity (c)	IV	0.4953	49.53%
Estrogen receptor binding	-	0.8065	80.65%
Androgen receptor binding	-	0.8568	85.68%
Thyroid receptor binding	-	0.7136	71.36%
Glucocorticoid receptor binding	-	0.7159	71.59%
Aromatase binding	-	0.8203	82.03%
PPAR gamma	-	0.8720	87.20%
Honey bee toxicity	-	0.9456	94.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9628	96.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.64%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.17%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.09%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.31%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.60%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.30%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.22%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.56%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	81.10%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.81%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.12%	93.56%

Plants that contains it

• Senecio angulatus
• Senecio brachypodus

Cross-Links

• PubChem: 71437854
• LOTUS: LTS0051060
• wikiData: Q104956216