(E)-6-oxo-3-propan-2-ylhept-2-enoic acid

Details

• Internal ID: 99dfaa7a-6965-433b-adbd-1eb3f43b2006
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: (E)-6-oxo-3-propan-2-ylhept-2-enoic acid
• SMILES (Canonical): CC(C)C(=CC(=O)O)CCC(=O)C
• SMILES (Isomeric): CC(C)/C(=C/C(=O)O)/CCC(=O)C
• InChI: InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h6-7H,4-5H2,1-3H3,(H,12,13)/b9-6+
• InChI Key: USIRNZCLLFKXAN-RMKNXTFCSA-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: 1.50
• Atomic LogP (AlogP): 2.02
• 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	+	0.9684	96.84%
Caco-2	+	0.7243	72.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6402	64.02%
OATP2B1 inhibitior	-	0.8449	84.49%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9259	92.59%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8978	89.78%
P-glycoprotein inhibitior	-	0.9820	98.20%
P-glycoprotein substrate	-	0.9700	97.00%
CYP3A4 substrate	-	0.7237	72.37%
CYP2C9 substrate	-	0.7076	70.76%
CYP2D6 substrate	-	0.9102	91.02%
CYP3A4 inhibition	-	0.8960	89.60%
CYP2C9 inhibition	-	0.8536	85.36%
CYP2C19 inhibition	-	0.8963	89.63%
CYP2D6 inhibition	-	0.9249	92.49%
CYP1A2 inhibition	-	0.7942	79.42%
CYP2C8 inhibition	-	0.9910	99.10%
CYP inhibitory promiscuity	-	0.8952	89.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5938	59.38%
Carcinogenicity (trinary)	Non-required	0.6852	68.52%
Eye corrosion	+	0.4618	46.18%
Eye irritation	+	0.7946	79.46%
Skin irritation	+	0.6975	69.75%
Skin corrosion	-	0.8147	81.47%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5961	59.61%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.7051	70.51%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8164	81.64%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.5989	59.89%
Acute Oral Toxicity (c)	III	0.7916	79.16%
Estrogen receptor binding	-	0.9783	97.83%
Androgen receptor binding	-	0.8280	82.80%
Thyroid receptor binding	-	0.7875	78.75%
Glucocorticoid receptor binding	-	0.8985	89.85%
Aromatase binding	-	0.9286	92.86%
PPAR gamma	-	0.7873	78.73%
Honey bee toxicity	-	0.9159	91.59%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	+	0.8875	88.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.59%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.37%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 12444320
• LOTUS: LTS0066027
• wikiData: Q105278218