8a-[4-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: e19e5423-c673-4174-bebe-0bc916f68f57
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 8a-[4-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C58H92O28/c1-23-32(64)42(83-49-44(58(76,21-61)22-78-49)85-46-39(71)36(68)41(24(2)80-46)82-45-37(69)33(65)28(63)19-77-45)40(72)48(79-23)86-51(75)56-13-12-52(3,4)16-26(56)25-8-9-30-53(5)17-27(62)43(84-47-38(70)35(67)34(66)29(18-59)81-47)55(7,50(73)74)31(53)10-11-54(30,6)57(25,20-60)15-14-56/h8,23-24,26-49,59-72,76H,9-22H2,1-7H3,(H,73,74)
• InChI Key: WVQRXMBOKHUUFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₂O₂₈
• Molecular Weight: 1237.30 g/mol
• Exact Mass: 1236.57751227 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -3.87
• H-Bond Acceptor: 27
• H-Bond Donor: 16
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8427	84.27%
Caco-2	-	0.8695	86.95%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8733	87.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7927	79.27%
OATP1B3 inhibitior	+	0.8381	83.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9624	96.24%
P-glycoprotein inhibitior	+	0.7448	74.48%
P-glycoprotein substrate	+	0.6691	66.91%
CYP3A4 substrate	+	0.7356	73.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.8187	81.87%
CYP2C9 inhibition	-	0.8372	83.72%
CYP2C19 inhibition	-	0.9259	92.59%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.9133	91.33%
CYP2C8 inhibition	+	0.7788	77.88%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4689	46.89%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8981	89.81%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8069	80.69%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.7834	78.34%
skin sensitisation	-	0.9098	90.98%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7970	79.70%
Acute Oral Toxicity (c)	III	0.6742	67.42%
Estrogen receptor binding	+	0.7510	75.10%
Androgen receptor binding	+	0.7581	75.81%
Thyroid receptor binding	+	0.6636	66.36%
Glucocorticoid receptor binding	+	0.7762	77.62%
Aromatase binding	+	0.6202	62.02%
PPAR gamma	+	0.8140	81.40%
Honey bee toxicity	-	0.6721	67.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.9692	96.92%

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	99.57%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.71%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.18%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.13%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.86%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.84%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.05%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.63%	95.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.09%	86.92%
CHEMBL4302	P08183	P-glycoprotein 1	86.07%	92.98%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.85%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.58%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.48%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.40%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.39%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.94%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.86%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	83.74%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.98%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.88%	89.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.75%	97.86%
CHEMBL340	P08684	Cytochrome P450 3A4	82.41%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.65%	98.95%
CHEMBL5028	O14672	ADAM10	80.54%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.15%	91.24%

Plants that contains it

• Polygala japonica

Cross-Links

• PubChem: 162915329
• LOTUS: LTS0031235
• wikiData: Q105313678