5',7,9,13-Tetramethyl-15-[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]-16,18,19-triol

Details

• Internal ID: 6982a610-c64c-4e3f-8707-cebc2355c869
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 5',7,9,13-tetramethyl-15-[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]-16,18,19-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C)C)OC1
• InChI: InChI=1S/C33H54O11/c1-15-5-8-33(41-14-15)16(2)25-21(44-33)10-19-17-9-24(36)32(40)11-20(35)22(12-31(32,4)18(17)6-7-30(19,25)3)42-29-28(39)27(38)26(37)23(13-34)43-29/h15-29,34-40H,5-14H2,1-4H3
• InChI Key: SZSOLMOJQBRGCV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₁₁
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.36661253 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.67
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 3

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	-	0.8637	86.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	0.5950	59.50%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.8947	89.47%
P-glycoprotein inhibitior	+	0.6374	63.74%
P-glycoprotein substrate	-	0.6437	64.37%
CYP3A4 substrate	+	0.7443	74.43%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8301	83.01%
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	+	0.6759	67.59%
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	-	0.9235	92.35%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6846	68.46%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.8160	81.60%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7013	70.13%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.6174	61.74%
Androgen receptor binding	+	0.7404	74.04%
Thyroid receptor binding	-	0.5869	58.69%
Glucocorticoid receptor binding	-	0.4915	49.15%
Aromatase binding	+	0.6465	64.65%
PPAR gamma	+	0.5941	59.41%
Honey bee toxicity	-	0.5592	55.92%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.24%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.51%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.52%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.30%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.00%	92.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.92%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.23%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.03%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.32%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.74%	85.14%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.81%	97.86%
CHEMBL237	P41145	Kappa opioid receptor	88.79%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.86%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	85.98%	92.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.74%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	85.65%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.21%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.89%	91.24%
CHEMBL204	P00734	Thrombin	84.86%	96.01%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.33%	97.31%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.65%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.64%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.62%	96.95%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	83.57%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.55%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.42%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.68%	86.92%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.52%	97.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.22%	95.58%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.06%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.92%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.43%	92.32%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.33%	86.33%

Plants that contains it

• Allium aflatunense
• Allium giganteum
• Allium karataviense
• Allium macleanii

Cross-Links

• PubChem: 162998403
• LOTUS: LTS0026521
• wikiData: Q105264384