2-[4-[14-Hydroxy-6-methoxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 484d50e9-20b6-4be2-8642-168805fb1d48
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-[14-hydroxy-6-methoxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
• InChI: InChI=1S/C40H68O15/c1-18(17-51-36-34(48)32(46)30(44)26(15-41)53-36)8-11-40(50-5)19(2)29-25(55-40)14-24-22-7-6-20-12-21(52-37-35(49)33(47)31(45)27(16-42)54-37)13-28(43)39(20,4)23(22)9-10-38(24,29)3/h18-37,41-49H,6-17H2,1-5H3
• InChI Key: VQYYIEDNADDNKN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈O₁₅
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.45582146 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 0.02
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5474	54.74%
Caco-2	-	0.8786	87.86%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5940	59.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7405	74.05%
P-glycoprotein inhibitior	+	0.7363	73.63%
P-glycoprotein substrate	+	0.5298	52.98%
CYP3A4 substrate	+	0.7471	74.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8203	82.03%
CYP3A4 inhibition	-	0.9587	95.87%
CYP2C9 inhibition	-	0.9121	91.21%
CYP2C19 inhibition	-	0.8946	89.46%
CYP2D6 inhibition	-	0.9538	95.38%
CYP1A2 inhibition	-	0.9208	92.08%
CYP2C8 inhibition	+	0.6246	62.46%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9124	91.24%
Skin irritation	-	0.6918	69.18%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.7880	78.80%
Human Ether-a-go-go-Related Gene inhibition	+	0.7616	76.16%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.8010	80.10%
skin sensitisation	-	0.9353	93.53%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7702	77.02%
Acute Oral Toxicity (c)	I	0.6939	69.39%
Estrogen receptor binding	+	0.7064	70.64%
Androgen receptor binding	+	0.6791	67.91%
Thyroid receptor binding	-	0.6100	61.00%
Glucocorticoid receptor binding	-	0.5384	53.84%
Aromatase binding	+	0.6479	64.79%
PPAR gamma	+	0.6738	67.38%
Honey bee toxicity	-	0.6100	61.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.3911	39.11%

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	98.27%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.80%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.16%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	93.98%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.73%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.26%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	91.65%	92.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.33%	96.61%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.13%	98.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.34%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	89.94%	92.98%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.59%	95.36%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	88.56%	97.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.29%	96.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.04%	92.94%
CHEMBL220	P22303	Acetylcholinesterase	87.65%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	87.54%	97.79%
CHEMBL204	P00734	Thrombin	86.11%	96.01%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.40%	96.47%
CHEMBL233	P35372	Mu opioid receptor	85.36%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.75%	98.46%
CHEMBL1871	P10275	Androgen Receptor	84.22%	96.43%
CHEMBL4581	P52732	Kinesin-like protein 1	83.77%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.38%	95.89%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.31%	97.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.23%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.37%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.20%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.93%	94.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.91%	96.38%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.68%	94.08%
CHEMBL226	P30542	Adenosine A1 receptor	80.75%	95.93%

Plants that contains it

• Cordyline stricta

Cross-Links

• PubChem: 163046774
• LOTUS: LTS0010791
• wikiData: Q105291623