Ufcgpjwmjbsbeb-fpwovrjgsa-

Details

• Internal ID: 26fcf9bf-cdef-49ff-a5cf-f0025ee3397b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(1S,2R,3S,5S,6S,9R,11S,14R,16S,19S,22S)-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
• InChI: InChI=1S/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,32+,33+,34-,35+,36+,37+/m1/s1
• InChI Key: UFCGPJWMJBSBEB-FPWOVRJGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₀
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.40299804 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• InChI=1/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,32+,33+,34-,35+,

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7384	73.84%
Caco-2	-	0.8415	84.15%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7255	72.55%
OATP2B1 inhibitior	-	0.7207	72.07%
OATP1B1 inhibitior	+	0.8419	84.19%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5092	50.92%
P-glycoprotein inhibitior	+	0.7412	74.12%
P-glycoprotein substrate	-	0.5060	50.60%
CYP3A4 substrate	+	0.7345	73.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	-	0.9010	90.10%
CYP2C9 inhibition	-	0.8182	81.82%
CYP2C19 inhibition	-	0.8353	83.53%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8877	88.77%
CYP2C8 inhibition	+	0.6969	69.69%
CYP inhibitory promiscuity	-	0.9736	97.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6180	61.80%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.6935	69.35%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7162	71.62%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8924	89.24%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4747	47.47%
Acute Oral Toxicity (c)	I	0.5070	50.70%
Estrogen receptor binding	+	0.5720	57.20%
Androgen receptor binding	+	0.7454	74.54%
Thyroid receptor binding	-	0.5713	57.13%
Glucocorticoid receptor binding	+	0.6460	64.60%
Aromatase binding	+	0.6855	68.55%
PPAR gamma	+	0.6577	65.77%
Honey bee toxicity	-	0.6506	65.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9232	92.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.52%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.55%	96.77%
CHEMBL204	P00734	Thrombin	93.97%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.83%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.16%	95.69%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.39%	95.71%
CHEMBL2581	P07339	Cathepsin D	90.92%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.59%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.11%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.98%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.51%	95.71%
CHEMBL259	P32245	Melanocortin receptor 4	88.24%	95.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.34%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.70%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.60%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.82%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.47%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.39%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.94%	89.34%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.86%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.71%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.49%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.87%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.97%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.77%	95.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.48%	97.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.72%	85.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.48%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.82%	86.33%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.05%	82.69%

Plants that contains it

• Beesia calthifolia

Cross-Links

• PubChem: 10995951
• NPASS: NPC104809
• LOTUS: LTS0136999
• wikiData: Q105271375