17-(3,5-Dihydroxyphenyl)heptadecane-6-sulfonic acid

Details

• Internal ID: e8666e2a-d445-4707-95dc-e930b01db1f4
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 17-(3,5-dihydroxyphenyl)heptadecane-6-sulfonic acid
• InChI: InChI=1S/C23H40O5S/c1-2-3-11-15-23(29(26,27)28)16-13-10-8-6-4-5-7-9-12-14-20-17-21(24)19-22(25)18-20/h17-19,23-25H,2-16H2,1H3,(H,26,27,28)
• InChI Key: OODHIIZSMUFXHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₀O₅S
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.25964555 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.38
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8804	88.04%
Caco-2	-	0.6654	66.54%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5076	50.76%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6070	60.70%
P-glycoprotein inhibitior	-	0.5693	56.93%
P-glycoprotein substrate	-	0.6652	66.52%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.7337	73.37%
CYP3A4 inhibition	-	0.9107	91.07%
CYP2C9 inhibition	-	0.8070	80.70%
CYP2C19 inhibition	-	0.7412	74.12%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	-	0.7641	76.41%
CYP2C8 inhibition	-	0.6630	66.30%
CYP inhibitory promiscuity	-	0.8734	87.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.6659	66.59%
Carcinogenicity (trinary)	Non-required	0.6772	67.72%
Eye corrosion	-	0.8917	89.17%
Eye irritation	-	0.5246	52.46%
Skin irritation	-	0.6430	64.30%
Skin corrosion	+	0.5244	52.44%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6446	64.46%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5070	50.70%
skin sensitisation	-	0.5678	56.78%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5339	53.39%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5661	56.61%
Acute Oral Toxicity (c)	III	0.7436	74.36%
Estrogen receptor binding	+	0.6911	69.11%
Androgen receptor binding	+	0.6317	63.17%
Thyroid receptor binding	+	0.5780	57.80%
Glucocorticoid receptor binding	-	0.6244	62.44%
Aromatase binding	-	0.6594	65.94%
PPAR gamma	+	0.6766	67.66%
Honey bee toxicity	-	0.9594	95.94%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7505	75.05%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.74%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.72%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.07%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.77%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.37%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL240	Q12809	HERG	89.86%	89.76%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.28%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.02%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.99%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.21%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.55%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.43%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.99%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.85%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	80.26%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583410
• LOTUS: LTS0153169
• wikiData: Q75062108