(-)-Homononactic acid

Details

• Internal ID: 2a006350-c8d2-44cc-a768-141d86faa106
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (2R)-2-[5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid
• InChI: InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(15-9)7(2)11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/t7-,8+,9?,10?/m1/s1
• InChI Key: HTCUURQJNZBKIA-XHHQTKHESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₄
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9483	94.83%
Caco-2	-	0.5831	58.31%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6651	66.51%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9639	96.39%
P-glycoprotein inhibitior	-	0.9551	95.51%
P-glycoprotein substrate	-	0.9211	92.11%
CYP3A4 substrate	-	0.6056	60.56%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.7643	76.43%
CYP2C9 inhibition	-	0.8504	85.04%
CYP2C19 inhibition	-	0.8438	84.38%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8103	81.03%
CYP2C8 inhibition	-	0.9490	94.90%
CYP inhibitory promiscuity	-	0.8997	89.97%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7167	71.67%
Eye corrosion	-	0.8893	88.93%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.6862	68.62%
Skin corrosion	-	0.8956	89.56%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7915	79.15%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8823	88.23%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5217	52.17%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6536	65.36%
Acute Oral Toxicity (c)	III	0.6998	69.98%
Estrogen receptor binding	-	0.5567	55.67%
Androgen receptor binding	-	0.8237	82.37%
Thyroid receptor binding	-	0.5709	57.09%
Glucocorticoid receptor binding	-	0.6939	69.39%
Aromatase binding	-	0.7980	79.80%
PPAR gamma	-	0.5479	54.79%
Honey bee toxicity	-	0.9732	97.32%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	+	0.7671	76.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.09%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.13%	96.47%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.20%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.85%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.06%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	86.99%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.65%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.16%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.21%	97.09%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.70%	98.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.28%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.62%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.03%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586892
• LOTUS: LTS0012910
• wikiData: Q77516981