2-[4-Hydroxy-6-(10-hydroxy-6'-methoxy-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 08f4494e-66f9-4397-9f2d-17956b878b3c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-6-(10-hydroxy-6'-methoxy-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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C46H74O18/c1-18-10-13-46(64-40(18)56-7)19(2)30-27(63-46)15-26-24-9-8-22-14-23(11-12-44(22,5)25(24)16-29(48)45(26,30)6)59-43-39(62-42-36(54)34(52)32(50)21(4)58-42)37(55)38(28(17-47)60-43)61-41-35(53)33(51)31(49)20(3)57-41/h8,18-21,23-43,47-55H,9-17H2,1-7H3
• InChI Key: WLVZTRYJBHPIOC-UHFFFAOYSA-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): 265.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 18
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7856	78.56%
Caco-2	-	0.8885	88.85%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6843	68.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8836	88.36%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8963	89.63%
P-glycoprotein inhibitior	+	0.7302	73.02%
P-glycoprotein substrate	+	0.6131	61.31%
CYP3A4 substrate	+	0.7391	73.91%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.8759	87.59%
CYP2C9 inhibition	-	0.9238	92.38%
CYP2C19 inhibition	-	0.9232	92.32%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	+	0.7664	76.64%
CYP inhibitory promiscuity	-	0.9011	90.11%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4532	45.32%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9112	91.12%
Skin irritation	+	0.5276	52.76%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.8918	89.18%
Human Ether-a-go-go-Related Gene inhibition	+	0.7868	78.68%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.9058	90.58%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8445	84.45%
Acute Oral Toxicity (c)	I	0.5323	53.23%
Estrogen receptor binding	+	0.8389	83.89%
Androgen receptor binding	+	0.7351	73.51%
Thyroid receptor binding	-	0.5261	52.61%
Glucocorticoid receptor binding	+	0.6355	63.55%
Aromatase binding	+	0.6789	67.89%
PPAR gamma	+	0.7641	76.41%
Honey bee toxicity	-	0.6090	60.90%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8590	85.90%

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	99.05%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.87%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.90%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.33%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.63%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.78%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.46%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.79%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.78%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.60%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.47%	95.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.62%	86.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.21%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.23%	94.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.71%	97.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.64%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	80.54%	94.75%
CHEMBL2581	P07339	Cathepsin D	80.31%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	80.05%	92.50%
CHEMBL1871	P10275	Androgen Receptor	80.02%	96.43%

Plants that contains it

• Solanum lycocarpum

Cross-Links

• PubChem: 162879596
• LOTUS: LTS0073698
• wikiData: Q105308256