Isoketocamphoric acid

Details

• Internal ID: b2278295-274b-47a5-8f51-64582f7a71c8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 3-(2-methyl-3-oxobutan-2-yl)pentanedioic acid
• InChI: InChI=1S/C10H16O5/c1-6(11)10(2,3)7(4-8(12)13)5-9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)
• InChI Key: WLXCRBOZJKAXCC-UHFFFAOYSA-N
• Popularity: 2 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): 91.70 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8924	89.24%
Caco-2	+	0.6900	69.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7904	79.04%
OATP2B1 inhibitior	-	0.8438	84.38%
OATP1B1 inhibitior	+	0.9561	95.61%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9457	94.57%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.9502	95.02%
CYP3A4 substrate	-	0.6862	68.62%
CYP2C9 substrate	-	0.5546	55.46%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.9031	90.31%
CYP2C9 inhibition	-	0.9343	93.43%
CYP2C19 inhibition	-	0.9424	94.24%
CYP2D6 inhibition	-	0.9598	95.98%
CYP1A2 inhibition	-	0.9475	94.75%
CYP2C8 inhibition	-	0.9923	99.23%
CYP inhibitory promiscuity	-	0.9708	97.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6132	61.32%
Carcinogenicity (trinary)	Non-required	0.7752	77.52%
Eye corrosion	+	0.6464	64.64%
Eye irritation	+	0.9064	90.64%
Skin irritation	-	0.5706	57.06%
Skin corrosion	-	0.8250	82.50%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6089	60.89%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.5084	50.84%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.7747	77.47%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5189	51.89%
Acute Oral Toxicity (c)	III	0.8563	85.63%
Estrogen receptor binding	-	0.7698	76.98%
Androgen receptor binding	-	0.8130	81.30%
Thyroid receptor binding	-	0.8751	87.51%
Glucocorticoid receptor binding	-	0.7242	72.42%
Aromatase binding	-	0.7611	76.11%
PPAR gamma	-	0.8850	88.50%
Honey bee toxicity	-	0.9348	93.48%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.3900	39.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.06%	100.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	82.98%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.03%	85.14%

Plants that contains it

• Salvia officinalis

Cross-Links

• PubChem: 157009760
• LOTUS: LTS0032803
• wikiData: Q105308315