Nonanedioate

Details

• Internal ID: dbc4a7a8-5788-42db-b1b9-72bc80a92120
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: nonanedioate
• SMILES (Canonical): C(CCCC(=O)[O-])CCCC(=O)[O-]
• SMILES (Isomeric): C(CCCC(=O)[O-])CCCC(=O)[O-]
• InChI: InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2
• InChI Key: BDJRBEYXGGNYIS-UHFFFAOYSA-L
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₄-₂
• Molecular Weight: 186.20 g/mol
• Exact Mass: 186.08920892 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): -0.78
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• azelaate(2-)
• azelaate
• 8-Carboxyoctanoate
• nonanedioate(2-)
• 8-carboxylatooctanoate
• 1,8-nonanedioic acid
• 9-oxido-9-oxononanoate
• CHEBI:78208
• A805183
• Q27147681

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7676	76.76%
Caco-2	+	0.5086	50.86%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8899	88.99%
OATP2B1 inhibitior	-	0.8443	84.43%
OATP1B1 inhibitior	+	0.9617	96.17%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9502	95.02%
P-glycoprotein inhibitior	-	0.9726	97.26%
P-glycoprotein substrate	-	0.9897	98.97%
CYP3A4 substrate	-	0.7602	76.02%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.9605	96.05%
CYP2C9 inhibition	-	0.8520	85.20%
CYP2C19 inhibition	-	0.9376	93.76%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.8746	87.46%
CYP2C8 inhibition	-	0.9904	99.04%
CYP inhibitory promiscuity	-	0.9746	97.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6585	65.85%
Carcinogenicity (trinary)	Non-required	0.7508	75.08%
Eye corrosion	+	0.9758	97.58%
Eye irritation	+	0.9671	96.71%
Skin irritation	-	0.5645	56.45%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6086	60.86%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5039	50.39%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.8495	84.95%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5427	54.27%
Acute Oral Toxicity (c)	III	0.5246	52.46%
Estrogen receptor binding	-	0.8751	87.51%
Androgen receptor binding	-	0.9322	93.22%
Thyroid receptor binding	-	0.8873	88.73%
Glucocorticoid receptor binding	-	0.5544	55.44%
Aromatase binding	-	0.8309	83.09%
PPAR gamma	-	0.7304	73.04%
Honey bee toxicity	-	0.9678	96.78%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5876	58.76%
Fish aquatic toxicity	+	0.8247	82.47%

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	92.28%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.57%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.58%	94.45%

Plants that contains it

• Angelica sinensis
• Artemisia scoparia
• Chaenomeles sinensis
• Codonopsis pilosula
• Hibiscus syriacus
• Lagerstroemia speciosa
• Oplopanax elatus

Cross-Links

• PubChem: 3801344
• NPASS: NPC214608