2-[4,5-Dihydroxy-2-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c54810d4-060e-45c2-8430-f4283edf31d4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-2-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C45H72O18/c1-19-8-13-44(57-17-19)21(3)45(55)29(63-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,45)5)59-41-38(62-40-37(54)33(50)30(47)20(2)58-40)35(52)32(49)28(61-41)18-56-39-36(53)34(51)31(48)27(16-46)60-39/h6,19-21,23-41,46-55H,7-18H2,1-5H3
• InChI Key: XYEHKEOPCXUGQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.67
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.8886	88.86%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8873	88.73%
P-glycoprotein inhibitior	+	0.7295	72.95%
P-glycoprotein substrate	+	0.6434	64.34%
CYP3A4 substrate	+	0.7409	74.09%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7890	78.90%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9121	91.21%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9070	90.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7840	78.40%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9625	96.25%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7962	79.62%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8443	84.43%
Androgen receptor binding	+	0.7616	76.16%
Thyroid receptor binding	-	0.5590	55.90%
Glucocorticoid receptor binding	+	0.5521	55.21%
Aromatase binding	+	0.6580	65.80%
PPAR gamma	+	0.7568	75.68%
Honey bee toxicity	-	0.5983	59.83%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9442	94.42%

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	98.77%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.75%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.44%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.77%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.85%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	90.25%	95.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.20%	96.61%
CHEMBL1951	P21397	Monoamine oxidase A	90.02%	91.49%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.85%	97.53%
CHEMBL1937	Q92769	Histone deacetylase 2	89.77%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.35%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.95%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.67%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.28%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	87.56%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.72%	86.92%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.33%	94.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.28%	91.71%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.03%	96.39%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.95%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.94%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.45%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.17%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.16%	96.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.29%	89.05%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.04%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.50%	94.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.39%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.53%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.85%	94.00%
CHEMBL233	P35372	Mu opioid receptor	80.30%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73299330
• LOTUS: LTS0046497
• wikiData: Q105344445