(9R)-9-hydroxyoctadecanedioic acid

Details

• Internal ID: ccee7422-bb88-4623-a4a3-ecd0968d998b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (9R)-9-hydroxyoctadecanedioic acid
• InChI: InChI=1S/C18H34O5/c19-16(13-9-5-3-7-11-15-18(22)23)12-8-4-1-2-6-10-14-17(20)21/h16,19H,1-15H2,(H,20,21)(H,22,23)/t16-/m1/s1
• InChI Key: XSKPTXLSWNXFMY-MRXNPFEDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₅
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.24062418 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.7293	72.93%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9236	92.36%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9674	96.74%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6676	66.76%
P-glycoprotein inhibitior	-	0.8096	80.96%
P-glycoprotein substrate	-	0.9656	96.56%
CYP3A4 substrate	-	0.7082	70.82%
CYP2C9 substrate	+	0.5988	59.88%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.9591	95.91%
CYP2C9 inhibition	-	0.9395	93.95%
CYP2C19 inhibition	-	0.9662	96.62%
CYP2D6 inhibition	-	0.9695	96.95%
CYP1A2 inhibition	-	0.9201	92.01%
CYP2C8 inhibition	-	0.9921	99.21%
CYP inhibitory promiscuity	-	0.9885	98.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8135	81.35%
Carcinogenicity (trinary)	Non-required	0.7619	76.19%
Eye corrosion	+	0.7537	75.37%
Eye irritation	+	0.8061	80.61%
Skin irritation	-	0.8371	83.71%
Skin corrosion	-	0.9509	95.09%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4811	48.11%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6071	60.71%
skin sensitisation	-	0.9296	92.96%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	-	0.8950	89.50%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6581	65.81%
Acute Oral Toxicity (c)	III	0.5783	57.83%
Estrogen receptor binding	-	0.5600	56.00%
Androgen receptor binding	-	0.9031	90.31%
Thyroid receptor binding	+	0.5660	56.60%
Glucocorticoid receptor binding	-	0.4806	48.06%
Aromatase binding	-	0.7165	71.65%
PPAR gamma	+	0.6634	66.34%
Honey bee toxicity	-	0.9703	97.03%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4080	40.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.49%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	92.93%	92.26%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.46%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.72%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.91%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.16%	95.17%
CHEMBL1781	P11387	DNA topoisomerase I	80.02%	97.00%

Plants that contains it

• Pinus radiata

Cross-Links

• PubChem: 163029435
• LOTUS: LTS0172055
• wikiData: Q105341061