2-[4-(6-Ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: bc61b5c2-1c2a-4444-b27f-89e9b0ac9cca
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-(6-ethyl-4,5-dihydroxy-3-methyloxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(C9(O8)CCC(CO9)C)C)C)C)CO)O)C)O)O
• SMILES (Isomeric): CCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(C9(O8)CCC(CO9)C)C)C)C)CO)O)C)O)O
• InChI: InChI=1S/C47H76O15/c1-8-30-36(51)34(49)22(3)42(58-30)60-40-37(52)32(19-48)59-44(41(40)61-43-39(54)38(53)35(50)24(5)56-43)57-26-12-14-45(6)25(17-26)9-10-27-28(45)13-15-46(7)29(27)18-31-33(46)23(4)47(62-31)16-11-21(2)20-55-47/h9,21-24,26-44,48-54H,8,10-20H2,1-7H3
• InChI Key: VOQZCRSCIHPFTL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₅
• Molecular Weight: 881.10 g/mol
• Exact Mass: 880.51842171 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8198	81.98%
Caco-2	-	0.8846	88.46%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7184	71.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8762	87.62%
OATP1B3 inhibitior	+	0.8877	88.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8739	87.39%
P-glycoprotein inhibitior	+	0.7255	72.55%
P-glycoprotein substrate	+	0.6030	60.30%
CYP3A4 substrate	+	0.7464	74.64%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.8683	86.83%
CYP2C9 inhibition	-	0.8874	88.74%
CYP2C19 inhibition	-	0.8723	87.23%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.8775	87.75%
CYP2C8 inhibition	+	0.7807	78.07%
CYP inhibitory promiscuity	-	0.7978	79.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5171	51.71%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.5447	54.47%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7501	75.01%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	1.0000	100.00%
skin sensitisation	-	0.9208	92.08%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8386	83.86%
Acute Oral Toxicity (c)	III	0.5579	55.79%
Estrogen receptor binding	+	0.8581	85.81%
Androgen receptor binding	+	0.7138	71.38%
Thyroid receptor binding	-	0.5619	56.19%
Glucocorticoid receptor binding	-	0.5126	51.26%
Aromatase binding	+	0.6769	67.69%
PPAR gamma	+	0.7343	73.43%
Honey bee toxicity	-	0.5823	58.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9620	96.20%

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	98.92%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.18%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.76%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.80%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.66%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.55%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.99%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	88.45%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.38%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.87%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.76%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.18%	95.50%
CHEMBL2581	P07339	Cathepsin D	84.33%	98.95%
CHEMBL237	P41145	Kappa opioid receptor	83.58%	98.10%
CHEMBL1914	P06276	Butyrylcholinesterase	83.25%	95.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.19%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.95%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.59%	94.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.97%	94.08%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.25%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.92%	92.86%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.66%	94.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.20%	91.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.05%	92.62%

Plants that contains it

• Allium senescens

Cross-Links

• PubChem: 162935730
• LOTUS: LTS0140910
• wikiData: Q105290362