2-[[6-Hydroxy-15-[6-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: eac34d16-8b39-4bd2-82dc-3753649177c4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[[6-hydroxy-15-[6-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C48H82O19/c1-20(9-10-28(44(5,6)61)67-42-38(60)35(57)32(54)25(18-50)66-42)29-23(64-41-37(59)34(56)31(53)24(17-49)65-41)16-46(8)26-15-22(63-40-36(58)33(55)30(52)21(2)62-40)39-43(3,4)27(51)11-12-48(39)19-47(26,48)14-13-45(29,46)7/h20-42,49-61H,9-19H2,1-8H3
• InChI Key: WCJMPVBZXRBMHR-UHFFFAOYSA-N
• Popularity: 0 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: 0.30
• Atomic LogP (AlogP): -1.22
• H-Bond Acceptor: 19
• H-Bond Donor: 13
• Rotatable Bonds: 13

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	-	0.8766	87.66%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5846	58.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8665	86.65%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7791	77.91%
P-glycoprotein inhibitior	+	0.7585	75.85%
P-glycoprotein substrate	+	0.5636	56.36%
CYP3A4 substrate	+	0.7139	71.39%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8301	83.01%
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	+	0.6237	62.37%
CYP inhibitory promiscuity	-	0.9671	96.71%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6868	68.68%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9040	90.40%
Skin irritation	-	0.7152	71.52%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7482	74.82%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.7218	72.18%
skin sensitisation	-	0.9113	91.13%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8761	87.61%
Acute Oral Toxicity (c)	I	0.6066	60.66%
Estrogen receptor binding	+	0.7139	71.39%
Androgen receptor binding	+	0.7529	75.29%
Thyroid receptor binding	-	0.5362	53.62%
Glucocorticoid receptor binding	+	0.6023	60.23%
Aromatase binding	+	0.6450	64.50%
PPAR gamma	+	0.7308	73.08%
Honey bee toxicity	-	0.6210	62.10%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.81%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.91%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.84%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.76%	96.09%
CHEMBL240	Q12809	HERG	92.76%	89.76%
CHEMBL2996	Q05655	Protein kinase C delta	92.51%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	92.48%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	92.45%	91.49%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.76%	92.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.42%	96.21%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.45%	97.31%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	89.30%	92.50%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	89.21%	92.86%
CHEMBL1977	P11473	Vitamin D receptor	88.50%	99.43%
CHEMBL2581	P07339	Cathepsin D	87.78%	98.95%
CHEMBL1741186	P51449	Nuclear receptor ROR-gamma	87.40%	99.17%
CHEMBL3837	P07711	Cathepsin L	87.27%	96.61%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.21%	99.17%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.91%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.53%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.11%	96.47%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.92%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	85.19%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.10%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.39%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	84.24%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.31%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.30%	98.10%
CHEMBL259	P32245	Melanocortin receptor 4	83.15%	95.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.05%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.02%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.96%	93.56%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.87%	92.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.83%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	82.65%	97.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.19%	96.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.51%	83.57%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.42%	82.50%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	80.85%	97.34%
CHEMBL4805	Q99572	P2X purinoceptor 7	80.83%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.52%	97.36%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.30%	95.83%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.27%	90.08%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.25%	98.05%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.23%	95.69%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.14%	98.75%

Plants that contains it

• Astragalus amblolepis

Cross-Links

• PubChem: 162883086
• LOTUS: LTS0049743
• wikiData: Q105301806