3,6-Dihydroxy-10-methylundecanoic acid

Details

• Internal ID: dafce432-57b5-4cf7-86ed-af80ebfd2664
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 3,6-dihydroxy-10-methylundecanoic acid
• SMILES (Canonical): CC(C)CCCC(CCC(CC(=O)O)O)O
• SMILES (Isomeric): CC(C)CCCC(CCC(CC(=O)O)O)O
• InChI: InChI=1S/C12H24O4/c1-9(2)4-3-5-10(13)6-7-11(14)8-12(15)16/h9-11,13-14H,3-8H2,1-2H3,(H,15,16)
• InChI Key: YGSJKPPITBMSBE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₄
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8730	87.30%
Caco-2	-	0.5525	55.25%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7909	79.09%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9616	96.16%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9091	90.91%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.8510	85.10%
CYP3A4 substrate	-	0.6406	64.06%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.8533	85.33%
CYP2C9 inhibition	-	0.7979	79.79%
CYP2C19 inhibition	-	0.9114	91.14%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.7201	72.01%
CYP2C8 inhibition	-	0.9936	99.36%
CYP inhibitory promiscuity	-	0.9503	95.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7720	77.20%
Eye corrosion	-	0.7847	78.47%
Eye irritation	+	0.8241	82.41%
Skin irritation	-	0.7927	79.27%
Skin corrosion	-	0.9795	97.95%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7947	79.47%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7401	74.01%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6395	63.95%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6577	65.77%
Acute Oral Toxicity (c)	III	0.7081	70.81%
Estrogen receptor binding	-	0.7165	71.65%
Androgen receptor binding	-	0.8574	85.74%
Thyroid receptor binding	+	0.5620	56.20%
Glucocorticoid receptor binding	-	0.7031	70.31%
Aromatase binding	-	0.7848	78.48%
PPAR gamma	-	0.4889	48.89%
Honey bee toxicity	-	0.9814	98.14%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	+	0.8959	89.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.08%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.58%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.77%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.68%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.48%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.17%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.08%	90.71%
CHEMBL3776	Q14790	Caspase-8	81.81%	97.06%

Plants that contains it

• Lafuentea rotundifolia

Cross-Links

• PubChem: 73219467
• LOTUS: LTS0126799
• wikiData: Q105348251