Trihomononactic acid

Details

• Internal ID: e8ee2cd2-50f2-4849-91c8-5b73b5953629
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid
• InChI: InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16)/t8-,9-,10-,11-,12+/m0/s1
• InChI Key: PHBJNSWUIXMFPC-UHFZAUJKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₄
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.05
• 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	+	0.9619	96.19%
Caco-2	-	0.6807	68.07%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6041	60.41%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9029	90.29%
P-glycoprotein inhibitior	-	0.9117	91.17%
P-glycoprotein substrate	-	0.8950	89.50%
CYP3A4 substrate	-	0.6107	61.07%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.6793	67.93%
CYP2C9 inhibition	-	0.8424	84.24%
CYP2C19 inhibition	-	0.8083	80.83%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.7492	74.92%
CYP2C8 inhibition	-	0.9577	95.77%
CYP inhibitory promiscuity	-	0.9068	90.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6676	66.76%
Eye corrosion	-	0.9330	93.30%
Eye irritation	-	0.8825	88.25%
Skin irritation	-	0.6899	68.99%
Skin corrosion	-	0.8084	80.84%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8265	82.65%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8496	84.96%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5397	53.97%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7075	70.75%
Acute Oral Toxicity (c)	III	0.6076	60.76%
Estrogen receptor binding	-	0.5441	54.41%
Androgen receptor binding	-	0.7484	74.84%
Thyroid receptor binding	-	0.5553	55.53%
Glucocorticoid receptor binding	-	0.7322	73.22%
Aromatase binding	-	0.7929	79.29%
PPAR gamma	-	0.5432	54.32%
Honey bee toxicity	-	0.9660	96.60%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.7684	76.84%

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	98.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.82%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.73%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.56%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.21%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.06%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.30%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.68%	98.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.44%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.14%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	80.32%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11276607
• LOTUS: LTS0215368
• wikiData: Q77624668