2-[4-[16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 1d299afb-72d9-40b0-9895-1afe9c7999b3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-[16-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)O)C)C)CCC(C)COC8C(C(C(C(O8)CO)O)O)O
• InChI: InChI=1S/C44H72O17/c1-19(17-55-40-37(53)34(50)33(49)29(15-45)59-40)5-8-27-20(2)31-28(58-27)14-25-23-7-6-21-13-22(9-11-43(21,3)24(23)10-12-44(25,31)4)57-42-38(54)35(51)39(30(16-46)60-42)61-41-36(52)32(48)26(47)18-56-41/h19,21-26,28-42,45-54H,5-18H2,1-4H3
• InChI Key: FMQVOTMSKVVBPL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₁₇
• Molecular Weight: 873.00 g/mol
• Exact Mass: 872.47695082 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 17
• H-Bond Donor: 10
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6879	68.79%
Caco-2	-	0.8830	88.30%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6925	69.25%
OATP2B1 inhibitior	-	0.8709	87.09%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6225	62.25%
P-glycoprotein inhibitior	+	0.7308	73.08%
P-glycoprotein substrate	+	0.6453	64.53%
CYP3A4 substrate	+	0.7490	74.90%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8244	82.44%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.9177	91.77%
CYP2C19 inhibition	-	0.9166	91.66%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.9075	90.75%
CYP2C8 inhibition	+	0.6669	66.69%
CYP inhibitory promiscuity	-	0.9284	92.84%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5732	57.32%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9115	91.15%
Skin irritation	-	0.5215	52.15%
Skin corrosion	-	0.9467	94.67%
Ames mutagenesis	-	0.7215	72.15%
Human Ether-a-go-go-Related Gene inhibition	+	0.7644	76.44%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9208	92.08%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.9749	97.49%
Acute Oral Toxicity (c)	I	0.8055	80.55%
Estrogen receptor binding	+	0.8183	81.83%
Androgen receptor binding	+	0.7365	73.65%
Thyroid receptor binding	-	0.5452	54.52%
Glucocorticoid receptor binding	+	0.5726	57.26%
Aromatase binding	+	0.6651	66.51%
PPAR gamma	+	0.7220	72.20%
Honey bee toxicity	-	0.5832	58.32%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9074	90.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.01%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.03%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.36%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	91.23%	97.79%
CHEMBL4581	P52732	Kinesin-like protein 1	89.41%	93.18%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.17%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.72%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.67%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.41%	92.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.66%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	87.61%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.54%	96.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.36%	96.47%
CHEMBL206	P03372	Estrogen receptor alpha	86.51%	97.64%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.19%	91.65%
CHEMBL233	P35372	Mu opioid receptor	85.63%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.40%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.08%	96.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.08%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.04%	94.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.45%	96.37%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.20%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.49%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.06%	96.90%
CHEMBL2514	O95665	Neurotensin receptor 2	81.77%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.53%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.16%	92.88%
CHEMBL5028	O14672	ADAM10	80.88%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.57%	95.50%

Plants that contains it

• Asparagus filicinus
• Asparagus meioclados

Cross-Links

• PubChem: 162930217
• LOTUS: LTS0128637
• wikiData: Q104997989