(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

Details

• Internal ID: 3acd7f43-30e7-4eb8-a0e6-3b4f3c678648
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
• InChI: InChI=1S/C45H70O19/c1-18-30-26(64-45(18)10-7-20(17-58-45)16-57-40-36(54)33(51)31(49)27(14-46)61-40)12-25-23-6-5-21-11-22(8-9-43(21,3)24(23)13-29(48)44(25,30)4)60-41-38(56)35(53)39(19(2)59-41)63-42-37(55)34(52)32(50)28(15-47)62-42/h5,18-20,22-28,30-42,46-47,49-56H,6-17H2,1-4H3/t18-,19+,20-,22-,23+,24-,25-,26-,27+,28+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+/m0/s1
• InChI Key: LVSQNJFSNSFJQF-FAWHBWOFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₀O₁₉
• Molecular Weight: 915.00 g/mol
• Exact Mass: 914.45113000 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.63
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7987	79.87%
Caco-2	-	0.8853	88.53%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8435	84.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8419	84.19%
OATP1B3 inhibitior	+	0.8241	82.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7312	73.12%
P-glycoprotein inhibitior	+	0.7405	74.05%
P-glycoprotein substrate	+	0.6206	62.06%
CYP3A4 substrate	+	0.7360	73.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.9461	94.61%
CYP2C9 inhibition	-	0.9193	91.93%
CYP2C19 inhibition	-	0.9230	92.30%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.8912	89.12%
CYP2C8 inhibition	+	0.7285	72.85%
CYP inhibitory promiscuity	-	0.9029	90.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5372	53.72%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9098	90.98%
Skin irritation	-	0.5152	51.52%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7809	78.09%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.7851	78.51%
skin sensitisation	-	0.9246	92.46%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6575	65.75%
Acute Oral Toxicity (c)	III	0.5348	53.48%
Estrogen receptor binding	+	0.8371	83.71%
Androgen receptor binding	+	0.7465	74.65%
Thyroid receptor binding	-	0.5363	53.63%
Glucocorticoid receptor binding	+	0.6857	68.57%
Aromatase binding	+	0.6860	68.60%
PPAR gamma	+	0.7713	77.13%
Honey bee toxicity	-	0.6211	62.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9609	96.09%

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	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.28%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.85%	91.49%
CHEMBL1937	Q92769	Histone deacetylase 2	93.61%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	93.53%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.05%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.36%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.64%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.99%	94.00%
CHEMBL1914	P06276	Butyrylcholinesterase	84.97%	95.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.91%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.39%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.38%	85.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.12%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	82.10%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.59%	96.90%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.56%	91.24%
CHEMBL5028	O14672	ADAM10	81.31%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.25%	92.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.39%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.08%	96.00%

Plants that contains it

• Polygonatum zanlanscianense

Cross-Links

• PubChem: 11182156
• NPASS: NPC182900
• LOTUS: LTS0122278
• wikiData: Q105158034