2-(10,13-Dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

Details

• Internal ID: 16c139da-f8ac-4f2a-a5ea-28e8d38b3e4b
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: 2-(10,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
• InChI: InChI=1S/C18H37NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h14-24H,1-13H2
• InChI Key: WBWMANUPDBBHGO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₇NO₅
• Molecular Weight: 347.50 g/mol
• Exact Mass: 347.26717328 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7384	73.84%
Caco-2	-	0.8863	88.63%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5824	58.24%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9528	95.28%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8089	80.89%
P-glycoprotein inhibitior	-	0.8604	86.04%
P-glycoprotein substrate	-	0.6822	68.22%
CYP3A4 substrate	-	0.5527	55.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4714	47.14%
CYP3A4 inhibition	-	0.9900	99.00%
CYP2C9 inhibition	-	0.9444	94.44%
CYP2C19 inhibition	-	0.9529	95.29%
CYP2D6 inhibition	-	0.9216	92.16%
CYP1A2 inhibition	-	0.8554	85.54%
CYP2C8 inhibition	-	0.9058	90.58%
CYP inhibitory promiscuity	-	0.9814	98.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7034	70.34%
Eye corrosion	-	0.9584	95.84%
Eye irritation	-	0.7958	79.58%
Skin irritation	-	0.7382	73.82%
Skin corrosion	-	0.8442	84.42%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6603	66.03%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5217	52.17%
skin sensitisation	-	0.8931	89.31%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5227	52.27%
Acute Oral Toxicity (c)	III	0.5734	57.34%
Estrogen receptor binding	-	0.6030	60.30%
Androgen receptor binding	-	0.5866	58.66%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5515	55.15%
Aromatase binding	-	0.5987	59.87%
PPAR gamma	-	0.5850	58.50%
Honey bee toxicity	-	0.8678	86.78%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8356	83.56%
Fish aquatic toxicity	-	0.9810	98.10%

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	96.57%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.93%	97.29%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	90.02%	94.55%
CHEMBL2996	Q05655	Protein kinase C delta	89.97%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.95%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	86.56%	87.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.39%	97.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.63%	92.88%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.62%	90.08%
CHEMBL1865	Q9UBN7	Histone deacetylase 6	84.35%	97.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.88%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.68%	86.92%
CHEMBL237	P41145	Kappa opioid receptor	83.29%	98.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.41%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.30%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.32%	91.11%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 85108819
• LOTUS: LTS0262002
• wikiData: Q105301121