Undecanedioic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	8222f0e1-8083-444b-b8d6-3e52b04ccfc9
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name	undecanedioic acid
SMILES (Canonical)	C(CCCCC(=O)O)CCCCC(=O)O
SMILES (Isomeric)	C(CCCCC(=O)O)CCCCC(=O)O
InChI	InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
InChI Key	LWBHHRRTOZQPDM-UHFFFAOYSA-N
Popularity	124 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₂₀O₄
Molecular Weight	216.27 g/mol
Exact Mass	216.13615911 g/mol
Topological Polar Surface Area (TPSA)	74.60 Å²
XlogP	2.70
Atomic LogP (AlogP)	2.67
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	10

Synonyms

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1852-04-6

1,9-Nonanedicarboxylic acid

1,9-Nonanedicarboxylicacid

1,11-Undecanedioic acid

Hendecanedioic acid

Undecanedionic acid

Undecandioic acid

UNII-7059GFK8NV

7059GFK8NV

DTXSID0044862

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6806	68.06%
Caco-2	+	0.5551	55.51%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8984	89.84%
OATP2B1 inhibitior	-	0.8451	84.51%
OATP1B1 inhibitior	+	0.9620	96.20%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8891	88.91%
P-glycoprotein inhibitior	-	0.9537	95.37%
P-glycoprotein substrate	-	0.9928	99.28%
CYP3A4 substrate	-	0.7996	79.96%
CYP2C9 substrate	+	0.6532	65.32%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.9600	96.00%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.9762	97.62%
CYP2D6 inhibition	-	0.9729	97.29%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9924	99.24%
CYP inhibitory promiscuity	-	0.9927	99.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8035	80.35%
Carcinogenicity (trinary)	Non-required	0.7514	75.14%
Eye corrosion	+	0.8498	84.98%
Eye irritation	+	0.9837	98.37%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4354	43.54%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	+	0.9667	96.67%
Reproductive toxicity	-	0.8950	89.50%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6209	62.09%
Acute Oral Toxicity (c)	IV	0.6448	64.48%
Estrogen receptor binding	-	0.8359	83.59%
Androgen receptor binding	-	0.9322	93.22%
Thyroid receptor binding	-	0.7669	76.69%
Glucocorticoid receptor binding	-	0.6482	64.82%
Aromatase binding	-	0.8066	80.66%
PPAR gamma	+	0.7057	70.57%
Honey bee toxicity	-	0.9874	98.74%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7418	74.18%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	2.8 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.14%	92.26%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	82.34%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.23%	91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.