Curculigosaponin L

Details

• Internal ID: 6dd80edc-3cac-41a9-9578-5e1406e17755
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-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-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C42H72O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)27(46)16-40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-37,43-51H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1
• InChI Key: XCQTZRJJIAWUAR-SIRZULHNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₃
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.49729235 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6142	61.42%
Caco-2	-	0.8773	87.73%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6079	60.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8382	83.82%
OATP1B3 inhibitior	+	0.9038	90.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6178	61.78%
P-glycoprotein inhibitior	+	0.7561	75.61%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7169	71.69%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9208	92.08%
CYP2C9 inhibition	-	0.7740	77.40%
CYP2C19 inhibition	-	0.8695	86.95%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.8691	86.91%
CYP2C8 inhibition	+	0.5890	58.90%
CYP inhibitory promiscuity	-	0.9573	95.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7044	70.44%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9075	90.75%
Skin irritation	-	0.6840	68.40%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.8015	80.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.7994	79.94%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.8749	87.49%
skin sensitisation	-	0.9122	91.22%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8718	87.18%
Acute Oral Toxicity (c)	I	0.5116	51.16%
Estrogen receptor binding	+	0.7115	71.15%
Androgen receptor binding	+	0.7541	75.41%
Thyroid receptor binding	-	0.5901	59.01%
Glucocorticoid receptor binding	+	0.5506	55.06%
Aromatase binding	+	0.6516	65.16%
PPAR gamma	+	0.7135	71.35%
Honey bee toxicity	-	0.6234	62.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8378	83.78%

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	98.12%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.91%	95.58%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	94.17%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.84%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.42%	96.61%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.66%	96.21%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.06%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.73%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.01%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.30%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.78%	96.47%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.45%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	84.32%	94.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.20%	95.36%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.02%	92.88%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.91%	97.36%
CHEMBL237	P41145	Kappa opioid receptor	83.84%	98.10%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.78%	97.86%
CHEMBL259	P32245	Melanocortin receptor 4	83.22%	95.38%
CHEMBL226	P30542	Adenosine A1 receptor	82.71%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.66%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.54%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.36%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.96%	95.83%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.90%	93.56%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.78%	92.86%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.48%	96.38%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	81.42%	95.52%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.41%	92.86%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.15%	99.00%
CHEMBL206	P03372	Estrogen receptor alpha	80.78%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.29%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.28%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.25%	89.50%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 101630439
• NPASS: NPC141951
• LOTUS: LTS0080889
• wikiData: Q105111328