(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5'-(hydroxymethyl)-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-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 61e6d695-1d87-45e8-8608-3f700aed2135
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5'-(hydroxymethyl)-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-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C46H74O18/c1-19-30-27(64-46(19)12-11-43(4,17-48)18-57-46)15-25-29-24(8-10-45(25,30)6)44(5)9-7-23(13-22(44)14-26(29)49)60-42-39(63-41-36(55)34(53)32(51)21(3)59-41)37(56)38(28(16-47)61-42)62-40-35(54)33(52)31(50)20(2)58-40/h14,19-21,23-42,47-56H,7-13,15-18H2,1-6H3/t19-,20-,21-,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43+,44-,45-,46+/m0/s1
• InChI Key: UFEZBYVHQMNKBM-ZULHREFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₁₈
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.48751551 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.42
• 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	-	0.8894	88.94%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8906	89.06%
P-glycoprotein inhibitior	+	0.7367	73.67%
P-glycoprotein substrate	+	0.5477	54.77%
CYP3A4 substrate	+	0.7457	74.57%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
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	+	0.7484	74.84%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9110	91.10%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8024	80.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7670	76.70%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6813	68.13%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8569	85.69%
Androgen receptor binding	+	0.7042	70.42%
Thyroid receptor binding	-	0.5290	52.90%
Glucocorticoid receptor binding	+	0.6245	62.45%
Aromatase binding	+	0.6849	68.49%
PPAR gamma	+	0.7765	77.65%
Honey bee toxicity	-	0.5882	58.82%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.51%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.55%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.19%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.04%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	91.72%	94.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.54%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.63%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.65%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.38%	97.36%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.04%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.62%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.84%	94.00%
CHEMBL325	Q13547	Histone deacetylase 1	84.54%	95.92%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.04%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.57%	96.90%
CHEMBL233	P35372	Mu opioid receptor	82.16%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	81.83%	98.10%
CHEMBL5028	O14672	ADAM10	80.90%	97.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.89%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.75%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.73%	94.45%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.57%	98.99%

Plants that contains it

• Dioscorea septemloba

Cross-Links

• PubChem: 101855150
• NPASS: NPC17607