2-[3'-Hydroxy-5',7,9,13-tetramethyl-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: cfd5bad4-2800-4c3a-be1e-e9c277c25041
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[3'-hydroxy-5',7,9,13-tetramethyl-19-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1)O
• SMILES (Isomeric): CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1)O
• InChI: InChI=1S/C39H64O14/c1-16-10-27(41)39(48-15-16)17(2)28-25(53-39)13-22-20-12-24(51-36-34(47)32(45)30(43)26(14-40)52-36)23-11-19(50-35-33(46)31(44)29(42)18(3)49-35)6-8-37(23,4)21(20)7-9-38(22,28)5/h16-36,40-47H,6-15H2,1-5H3
• InChI Key: GUTNPKHCGTVDEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5246	52.46%
Caco-2	-	0.8710	87.10%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.8055	80.55%
P-glycoprotein inhibitior	+	0.7094	70.94%
P-glycoprotein substrate	-	0.5802	58.02%
CYP3A4 substrate	+	0.7417	74.17%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	+	0.6652	66.52%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9158	91.58%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7024	70.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7432	74.32%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8699	86.99%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8007	80.07%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.6632	66.32%
Androgen receptor binding	+	0.6727	67.27%
Thyroid receptor binding	-	0.6065	60.65%
Glucocorticoid receptor binding	-	0.4937	49.37%
Aromatase binding	+	0.6296	62.96%
PPAR gamma	+	0.6532	65.32%
Honey bee toxicity	-	0.6138	61.38%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7523	75.23%

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	98.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.32%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.02%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.99%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.94%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.87%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.28%	97.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	89.69%	98.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.09%	96.21%
CHEMBL204	P00734	Thrombin	88.33%	96.01%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.25%	95.89%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	87.83%	97.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.47%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.90%	89.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.51%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.25%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.25%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.85%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.31%	95.36%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.06%	92.32%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.75%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.99%	96.95%
CHEMBL1871	P10275	Androgen Receptor	82.85%	96.43%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.80%	97.50%
CHEMBL242	Q92731	Estrogen receptor beta	82.64%	98.35%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.70%	96.67%
CHEMBL1937	Q92769	Histone deacetylase 2	81.02%	94.75%
CHEMBL206	P03372	Estrogen receptor alpha	80.95%	97.64%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.94%	91.24%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.72%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75031995
• LOTUS: LTS0178367
• wikiData: Q105020503