[6-(16-Hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] acetate

Details

• Internal ID: 62247e86-58e0-49a7-9ff6-9c7ac5a40b23
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxy-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl] acetate
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(CO7)OC(=O)C)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(CO7)OC(=O)C)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C46H74O17/c1-19-10-13-46(56-17-19)20(2)32-29(63-46)16-28-26-9-8-24-14-25(48)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)34(50)22(4)58-42)39(30(18-55-43)59-23(5)47)61-41-37(53)35(51)33(49)21(3)57-41/h19-22,24-43,48-54H,8-18H2,1-7H3
• InChI Key: PUXLXCGFLAWTHU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₁₇
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.49260089 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 17
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6186	61.86%
Caco-2	-	0.8842	88.42%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7020	70.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8755	87.55%
P-glycoprotein inhibitior	+	0.7519	75.19%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7626	76.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	-	0.9444	94.44%
CYP2C19 inhibition	-	0.9147	91.47%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.9109	91.09%
CYP2C8 inhibition	+	0.7321	73.21%
CYP inhibitory promiscuity	-	0.9755	97.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5798	57.98%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9104	91.04%
Skin irritation	-	0.6155	61.55%
Skin corrosion	-	0.9356	93.56%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7495	74.95%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9216	92.16%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7353	73.53%
Acute Oral Toxicity (c)	I	0.6553	65.53%
Estrogen receptor binding	+	0.7984	79.84%
Androgen receptor binding	+	0.6925	69.25%
Thyroid receptor binding	-	0.5912	59.12%
Glucocorticoid receptor binding	+	0.6359	63.59%
Aromatase binding	+	0.6761	67.61%
PPAR gamma	+	0.7318	73.18%
Honey bee toxicity	-	0.5202	52.02%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	+	0.8640	86.40%

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	96.15%	96.09%
CHEMBL204	P00734	Thrombin	93.11%	96.01%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.88%	97.31%
CHEMBL5255	O00206	Toll-like receptor 4	90.62%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.50%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	90.02%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.70%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	88.97%	98.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.85%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	88.82%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.28%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	88.07%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.88%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.68%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.25%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.67%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.52%	97.36%
CHEMBL237	P41145	Kappa opioid receptor	86.04%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.94%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.90%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.34%	91.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.21%	93.04%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.99%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.91%	97.86%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.46%	92.62%
CHEMBL5028	O14672	ADAM10	82.18%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.71%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.34%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%

Plants that contains it

• Dichelostemma multiflorum

Cross-Links

• PubChem: 73156990
• LOTUS: LTS0017266
• wikiData: Q105215341