2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[[10-methoxy-4,6,12,17,17-pentamethyl-8-[2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 04c6a0eb-d13c-4721-8780-4e67b9e951ed
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[10-methoxy-4,6,12,17,17-pentamethyl-8-[2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C49H80O18/c1-22(19-61-41-37(58)35(56)32(53)26(17-50)63-41)15-25-16-23(2)40-45(6)13-14-48-21-47(48)12-11-30(44(4,5)28(47)9-10-29(48)46(45,7)20-49(40,60-8)67-25)65-43-39(36(57)33(54)27(18-51)64-43)66-42-38(59)34(55)31(52)24(3)62-42/h15,23-43,50-59H,9-14,16-21H2,1-8H3
• InChI Key: ZVIDFXRTJJTFLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₀O₁₈
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.53446570 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6457	64.57%
Caco-2	-	0.8851	88.51%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7028	70.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8310	83.10%
OATP1B3 inhibitior	+	0.8785	87.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7861	78.61%
P-glycoprotein inhibitior	+	0.7521	75.21%
P-glycoprotein substrate	+	0.5641	56.41%
CYP3A4 substrate	+	0.7300	73.00%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9662	96.62%
CYP2C9 inhibition	-	0.7447	74.47%
CYP2C19 inhibition	-	0.8227	82.27%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	-	0.8498	84.98%
CYP2C8 inhibition	+	0.7600	76.00%
CYP inhibitory promiscuity	-	0.9022	90.22%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6694	66.94%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9038	90.38%
Skin irritation	-	0.6969	69.69%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8081	80.81%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7038	70.38%
skin sensitisation	-	0.8748	87.48%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8289	82.89%
Acute Oral Toxicity (c)	I	0.4620	46.20%
Estrogen receptor binding	+	0.7712	77.12%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	-	0.5171	51.71%
Glucocorticoid receptor binding	+	0.7061	70.61%
Aromatase binding	+	0.6620	66.20%
PPAR gamma	+	0.7828	78.28%
Honey bee toxicity	-	0.5579	55.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9084	90.84%

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.57%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.89%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.54%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.30%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.24%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.28%	86.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.70%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.41%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.83%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.45%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.15%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.87%	97.47%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.58%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.16%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.10%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.46%	91.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.39%	93.00%
CHEMBL3589	P55263	Adenosine kinase	82.34%	98.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.30%	97.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.98%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.30%	95.58%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.93%	92.88%
CHEMBL3714531	Q6P988	Palmitoleoyl-protein carboxylesterase NOTUM	80.91%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	80.69%	97.79%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.26%	92.86%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.00%	95.71%

Plants that contains it

• Aquilegia moorcroftiana

Cross-Links

• PubChem: 163021655
• LOTUS: LTS0260605
• wikiData: Q105384307