Curculigosaponin K

Details

• Internal ID: a86c3e33-3178-4f66-9ab8-3690409b1751
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-14,18-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C48H82O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)29(54)15-46(31,45)7)65-43-40(36(59)33(56)25(17-50)64-43)67-42-38(61)39(34(57)26(18-51)63-42)66-41-37(60)35(58)32(55)24(16-49)62-41/h20-43,49-61H,8-19H2,1-7H3/t21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43+,45+,46-,47-,48+/m1/s1
• InChI Key: YGVBZSPJXQBDED-SOWYARCFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₉
• Molecular Weight: 963.20 g/mol
• Exact Mass: 962.54503038 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): -1.37
• H-Bond Acceptor: 19
• H-Bond Donor: 13
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4805	48.05%
Caco-2	-	0.8886	88.86%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5846	58.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8421	84.21%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.4790	47.90%
P-glycoprotein inhibitior	+	0.7467	74.67%
P-glycoprotein substrate	-	0.5281	52.81%
CYP3A4 substrate	+	0.7161	71.61%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9472	94.72%
CYP2C9 inhibition	-	0.7996	79.96%
CYP2C19 inhibition	-	0.8391	83.91%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	-	0.8918	89.18%
CYP2C8 inhibition	+	0.5915	59.15%
CYP inhibitory promiscuity	-	0.9671	96.71%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6868	68.68%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.7152	71.52%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.8015	80.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.8157	81.57%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.8374	83.74%
skin sensitisation	-	0.9113	91.13%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7880	78.80%
Acute Oral Toxicity (c)	I	0.6066	60.66%
Estrogen receptor binding	+	0.7904	79.04%
Androgen receptor binding	+	0.7669	76.69%
Thyroid receptor binding	-	0.5551	55.51%
Glucocorticoid receptor binding	+	0.6206	62.06%
Aromatase binding	+	0.6560	65.60%
PPAR gamma	+	0.7669	76.69%
Honey bee toxicity	-	0.6360	63.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8024	80.24%

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	98.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.84%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.19%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.31%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	95.02%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.00%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.35%	96.21%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.57%	96.61%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.17%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	90.11%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.59%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.53%	96.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.29%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.13%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.74%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.44%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.57%	97.29%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.32%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.29%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.15%	95.52%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.95%	100.00%
CHEMBL268	P43235	Cathepsin K	83.76%	96.85%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.74%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.40%	95.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.10%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	83.10%	98.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.45%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.31%	92.86%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.26%	97.86%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.05%	95.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.57%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.49%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.42%	92.62%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.08%	97.50%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	80.50%	92.86%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.44%	95.83%
CHEMBL226	P30542	Adenosine A1 receptor	80.38%	95.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.06%	82.50%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 101630655
• NPASS: NPC42103
• LOTUS: LTS0047267
• wikiData: Q105348271