(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S)-4',15,16,18-tetrahydroxy-5',7,9,13-tetramethyl-4'-[(2S,3R,4S,5S,6R)-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]-19-one

Details

• Internal ID: 6cbd1584-d5a5-4030-85d5-1cbea3c873e5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S)-4',15,16,18-tetrahydroxy-5',7,9,13-tetramethyl-4'-[(2S,3R,4S,5S,6R)-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]-19-one
• InChI: InChI=1S/C33H52O13/c1-14-12-43-33(13-32(14,42)46-28-27(40)26(39)25(38)22(11-34)44-28)15(2)24-21(45-33)8-18-16-7-23(37)31(41)10-20(36)19(35)9-30(31,4)17(16)5-6-29(18,24)3/h14-22,24-28,34-36,38-42H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20+,21-,22+,24-,25+,26-,27+,28-,29-,30+,31+,32-,33+/m0/s1
• InChI Key: BPYORHUGQOQMMB-WTJVAWGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₂O₁₃
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.34079171 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.83
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5734	57.34%
Caco-2	-	0.8632	86.32%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	0.7254	72.54%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.6086	60.86%
P-glycoprotein inhibitior	+	0.6736	67.36%
P-glycoprotein substrate	-	0.5114	51.14%
CYP3A4 substrate	+	0.7521	75.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.9265	92.65%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.9124	91.24%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	-	0.9264	92.64%
CYP2C8 inhibition	+	0.6487	64.87%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6417	64.17%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9263	92.63%
Skin irritation	-	0.6168	61.68%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.6932	69.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.7233	72.33%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.9422	94.22%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7289	72.89%
Acute Oral Toxicity (c)	I	0.7641	76.41%
Estrogen receptor binding	+	0.6742	67.42%
Androgen receptor binding	+	0.7545	75.45%
Thyroid receptor binding	-	0.5943	59.43%
Glucocorticoid receptor binding	+	0.5760	57.60%
Aromatase binding	+	0.6928	69.28%
PPAR gamma	+	0.6195	61.95%
Honey bee toxicity	-	0.6267	62.67%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8173	81.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.23%	85.14%
CHEMBL1914	P06276	Butyrylcholinesterase	97.58%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.50%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.21%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.73%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	92.46%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.66%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.71%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.78%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.54%	95.50%
CHEMBL325	Q13547	Histone deacetylase 1	89.47%	95.92%
CHEMBL220	P22303	Acetylcholinesterase	87.82%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.09%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.28%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.61%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.33%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.31%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.46%	89.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.06%	99.23%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.02%	92.38%
CHEMBL299	P17252	Protein kinase C alpha	82.09%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.88%	86.33%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.60%	97.86%
CHEMBL2581	P07339	Cathepsin D	81.21%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.92%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.91%	95.56%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.39%	100.00%

Plants that contains it

• Allium suworowi

Cross-Links

• PubChem: 101826486
• LOTUS: LTS0179258
• wikiData: Q104944218