(13S)-13-hydroxy-1-(2,4,6-trihydroxyphenyl)hexadecan-1-one

Details

• Internal ID: 9f9cfc8e-bccf-49b2-86e3-bf35ed3ff693
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (13S)-13-hydroxy-1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
• InChI: InChI=1S/C22H36O5/c1-2-12-17(23)13-10-8-6-4-3-5-7-9-11-14-19(25)22-20(26)15-18(24)16-21(22)27/h15-17,23-24,26-27H,2-14H2,1H3/t17-/m0/s1
• InChI Key: RLCXQRPBRNQRMX-KRWDZBQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	-	0.6445	64.45%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8989	89.89%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7047	70.47%
P-glycoprotein inhibitior	-	0.6598	65.98%
P-glycoprotein substrate	-	0.7247	72.47%
CYP3A4 substrate	-	0.5878	58.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7923	79.23%
CYP3A4 inhibition	+	0.6049	60.49%
CYP2C9 inhibition	-	0.7614	76.14%
CYP2C19 inhibition	-	0.6978	69.78%
CYP2D6 inhibition	-	0.8297	82.97%
CYP1A2 inhibition	-	0.5573	55.73%
CYP2C8 inhibition	-	0.8294	82.94%
CYP inhibitory promiscuity	-	0.7748	77.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8211	82.11%
Carcinogenicity (trinary)	Non-required	0.7284	72.84%
Eye corrosion	-	0.9740	97.40%
Eye irritation	-	0.5541	55.41%
Skin irritation	+	0.5391	53.91%
Skin corrosion	-	0.8183	81.83%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7506	75.06%
Micronuclear	-	0.8541	85.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.5488	54.88%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6145	61.45%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4505	45.05%
Acute Oral Toxicity (c)	III	0.8037	80.37%
Estrogen receptor binding	+	0.7946	79.46%
Androgen receptor binding	+	0.5469	54.69%
Thyroid receptor binding	+	0.5461	54.61%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6625	66.25%
PPAR gamma	+	0.8317	83.17%
Honey bee toxicity	-	0.9710	97.10%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9751	97.51%

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	98.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.58%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.72%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.55%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.88%	90.71%
CHEMBL236	P41143	Delta opioid receptor	86.43%	99.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.58%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.18%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	81.37%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.17%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.10%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.09%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.08%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162971038
• LOTUS: LTS0093048
• wikiData: Q105239826