6-Oxo-3-propan-2-ylhept-4-enoic acid

Details

• Internal ID: 300d6bd2-15b5-4bb0-8bed-aa05bd9176d6
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 6-oxo-3-propan-2-ylhept-4-enoic acid
• InChI: InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h4-5,7,9H,6H2,1-3H3,(H,12,13)
• InChI Key: UPLYFEVRLSBCHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.6428	64.28%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8137	81.37%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9426	94.26%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9212	92.12%
P-glycoprotein inhibitior	-	0.9817	98.17%
P-glycoprotein substrate	-	0.9416	94.16%
CYP3A4 substrate	-	0.6663	66.63%
CYP2C9 substrate	-	0.7587	75.87%
CYP2D6 substrate	-	0.9092	90.92%
CYP3A4 inhibition	-	0.9283	92.83%
CYP2C9 inhibition	-	0.9486	94.86%
CYP2C19 inhibition	-	0.9546	95.46%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.9530	95.30%
CYP2C8 inhibition	-	0.9884	98.84%
CYP inhibitory promiscuity	-	0.9778	97.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5557	55.57%
Carcinogenicity (trinary)	Non-required	0.8021	80.21%
Eye corrosion	+	0.9207	92.07%
Eye irritation	-	0.4833	48.33%
Skin irritation	+	0.7167	71.67%
Skin corrosion	+	0.6559	65.59%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5725	57.25%
Micronuclear	-	0.8926	89.26%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7278	72.78%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.9053	90.53%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6190	61.90%
Acute Oral Toxicity (c)	III	0.8946	89.46%
Estrogen receptor binding	-	0.9581	95.81%
Androgen receptor binding	-	0.9207	92.07%
Thyroid receptor binding	-	0.8501	85.01%
Glucocorticoid receptor binding	-	0.9447	94.47%
Aromatase binding	-	0.9295	92.95%
PPAR gamma	-	0.9346	93.46%
Honey bee toxicity	-	0.9178	91.78%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.6961	69.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.18%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.15%	94.45%
CHEMBL3776	Q14790	Caspase-8	82.92%	97.06%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.61%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.47%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.98%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.41%	90.17%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 162925593
• LOTUS: LTS0218864
• wikiData: Q105276867