CID 85109050

Details

• Internal ID: f1b08c58-3ef3-4ce1-964b-31cf55fd180d
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: 13-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-5-one
• InChI: InChI=1S/C18H35NO6/c20-11-7-6-9-13(22)8-4-2-1-3-5-10-15(23)16-18(25)17(24)14(12-21)19-16/h14-21,23-25H,1-12H2
• InChI Key: OPUBENBDVFCFOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₅NO₆
• Molecular Weight: 361.50 g/mol
• Exact Mass: 361.24643784 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.14
• H-Bond Acceptor: 7
• 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	+	0.7956	79.56%
Caco-2	-	0.8834	88.34%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6549	65.49%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9508	95.08%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9004	90.04%
P-glycoprotein inhibitior	-	0.8247	82.47%
P-glycoprotein substrate	-	0.6929	69.29%
CYP3A4 substrate	+	0.5100	51.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3834	38.34%
CYP3A4 inhibition	-	0.9838	98.38%
CYP2C9 inhibition	-	0.9457	94.57%
CYP2C19 inhibition	-	0.9539	95.39%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8385	83.85%
CYP2C8 inhibition	-	0.8779	87.79%
CYP inhibitory promiscuity	-	0.9848	98.48%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7278	72.78%
Eye corrosion	-	0.9723	97.23%
Eye irritation	-	0.9379	93.79%
Skin irritation	-	0.7664	76.64%
Skin corrosion	-	0.8832	88.32%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4049	40.49%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.7492	74.92%
skin sensitisation	-	0.9000	90.00%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5785	57.85%
Estrogen receptor binding	-	0.7235	72.35%
Androgen receptor binding	-	0.6918	69.18%
Thyroid receptor binding	-	0.5390	53.90%
Glucocorticoid receptor binding	-	0.6151	61.51%
Aromatase binding	-	0.7002	70.02%
PPAR gamma	-	0.6069	60.69%
Honey bee toxicity	-	0.8656	86.56%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7745	77.45%
Fish aquatic toxicity	-	0.9723	97.23%

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	97.89%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.24%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.72%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.75%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.05%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.79%	83.82%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.77%	94.55%
CHEMBL1829	O15379	Histone deacetylase 3	85.17%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.06%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.60%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.10%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.75%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.23%	91.11%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.37%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.01%	90.08%

Plants that contains it

• Broussonetia papyrifera

Cross-Links

• PubChem: 85109050
• LOTUS: LTS0135638
• wikiData: Q105196561