Curculigosaponin F

Details

• Internal ID: b4cc6b24-c95f-48a3-bb10-1cb51c9efef4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: (6R)-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,18R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,18-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
• InChI: InChI=1S/C48H80O19/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)65-42-38(61)39(34(57)26(18-51)63-42)66-43-40(36(59)33(56)25(17-50)64-43)67-41-37(60)35(58)32(55)24(16-49)62-41/h20-21,23-43,49-51,53-61H,8-19H2,1-7H3/t21-,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: DXZISVXHJJAYRW-QXJINWSLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₁₉
• Molecular Weight: 961.10 g/mol
• Exact Mass: 960.52938032 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -1.16
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6078	60.78%
Caco-2	-	0.8866	88.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6939	69.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8226	82.26%
OATP1B3 inhibitior	+	0.8998	89.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7972	79.72%
P-glycoprotein inhibitior	+	0.7488	74.88%
P-glycoprotein substrate	-	0.5385	53.85%
CYP3A4 substrate	+	0.7263	72.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.9251	92.51%
CYP2C9 inhibition	-	0.7950	79.50%
CYP2C19 inhibition	-	0.8502	85.02%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.8924	89.24%
CYP2C8 inhibition	+	0.6052	60.52%
CYP inhibitory promiscuity	-	0.9717	97.17%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6989	69.89%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9058	90.58%
Skin irritation	-	0.6948	69.48%
Skin corrosion	-	0.9469	94.69%
Ames mutagenesis	-	0.8415	84.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.8374	83.74%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.8539	85.39%
skin sensitisation	-	0.9134	91.34%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7776	77.76%
Acute Oral Toxicity (c)	I	0.5431	54.31%
Estrogen receptor binding	+	0.8033	80.33%
Androgen receptor binding	+	0.7632	76.32%
Thyroid receptor binding	-	0.5651	56.51%
Glucocorticoid receptor binding	+	0.6587	65.87%
Aromatase binding	+	0.6549	65.49%
PPAR gamma	+	0.7765	77.65%
Honey bee toxicity	-	0.6287	62.87%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8557	85.57%

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	98.91%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	98.89%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.87%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.75%	96.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	95.54%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.50%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.41%	96.38%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.16%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.31%	95.58%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.14%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.89%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	87.38%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.53%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.08%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.84%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.50%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.32%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.85%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	84.74%	98.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.10%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.84%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.63%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.24%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.00%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.60%	89.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.60%	96.03%
CHEMBL340	P08684	Cytochrome P450 3A4	82.36%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.25%	95.71%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.25%	82.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.20%	95.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.44%	95.71%
CHEMBL2514	O95665	Neurotensin receptor 2	80.41%	100.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.22%	96.33%

Plants that contains it

• Curculigo orchioides

Cross-Links

• PubChem: 101618899
• NPASS: NPC209146
• LOTUS: LTS0120638
• wikiData: Q104991270