(3R)-3,10-dihydroxydecanoic acid

Details

• Internal ID: 33997b7c-6218-4a70-8ef4-b79739c0bb3c
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (3R)-3,10-dihydroxydecanoic acid
• InChI: InChI=1S/C10H20O4/c11-7-5-3-1-2-4-6-9(12)8-10(13)14/h9,11-12H,1-8H2,(H,13,14)/t9-/m1/s1
• InChI Key: WXCLDXYQUQDNDB-SECBINFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₄
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• CHEBI:79272
• (3R)-3,10-dihydroxycapric acid
• RefChem:69245
• (3R)-3,10-Dihydroxycaprate
• (3R)-3,10-Dihydroxydecanoate
• Q27148329

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6804	68.04%
Caco-2	-	0.6808	68.08%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8470	84.70%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9643	96.43%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8500	85.00%
P-glycoprotein inhibitior	-	0.9669	96.69%
P-glycoprotein substrate	-	0.9512	95.12%
CYP3A4 substrate	-	0.6502	65.02%
CYP2C9 substrate	-	0.5980	59.80%
CYP2D6 substrate	-	0.8438	84.38%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.8827	88.27%
CYP2C19 inhibition	-	0.9272	92.72%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	-	0.8774	87.74%
CYP2C8 inhibition	-	0.9876	98.76%
CYP inhibitory promiscuity	-	0.9563	95.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7781	77.81%
Eye corrosion	-	0.9104	91.04%
Eye irritation	+	0.9401	94.01%
Skin irritation	-	0.8411	84.11%
Skin corrosion	-	0.9728	97.28%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5197	51.97%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5295	52.95%
skin sensitisation	-	0.9704	97.04%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5425	54.25%
Acute Oral Toxicity (c)	IV	0.5468	54.68%
Estrogen receptor binding	-	0.6687	66.87%
Androgen receptor binding	-	0.7413	74.13%
Thyroid receptor binding	-	0.6424	64.24%
Glucocorticoid receptor binding	-	0.6458	64.58%
Aromatase binding	-	0.7072	70.72%
PPAR gamma	+	0.6241	62.41%
Honey bee toxicity	-	0.9515	95.15%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8469	84.69%
Fish aquatic toxicity	-	0.7634	76.34%

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	94.59%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.78%	97.29%
CHEMBL2581	P07339	Cathepsin D	90.60%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.99%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.60%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.37%	100.00%

Plants that contains it

• Anodendron affine
• Cedrela salvadorensis
• Galium latoramosum
• Garcinia gummi-gutta
• Hertia cheirifolia
• Licaria chrysophylla
• Ormosia hosiei
• Ornithoglossum viride
• Petasites radiatus
• Schizanthus litoralis var. humilis
• Sphaeranthus confertifolius

Cross-Links

• PubChem: 86289860
• NPASS: NPC268381
• LOTUS: LTS0007795
• wikiData: Q27148329