[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 2f20e924-166e-419a-902a-ffc964e3ed45
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C36H56O11/c1-17-9-10-36(31(45)47-30-27(43)26(42)25(41)22(15-37)46-30)12-11-34(5)19(24(36)18(17)2)7-8-23-32(3)13-21(40)29(44)33(4,16-38)28(32)20(39)14-35(23,34)6/h7,17,20-30,37-44H,2,8-16H2,1,3-6H3/t17-,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,30+,32-,33+,34-,35-,36+/m1/s1
• InChI Key: GEWADMQWGIXKLB-NVOJYWQPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₁
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.38226260 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7632	76.32%
Caco-2	-	0.8505	85.05%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7868	78.68%
OATP2B1 inhibitior	-	0.7233	72.33%
OATP1B1 inhibitior	+	0.8455	84.55%
OATP1B3 inhibitior	-	0.3249	32.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	-	0.5275	52.75%
P-glycoprotein inhibitior	+	0.6830	68.30%
P-glycoprotein substrate	-	0.5915	59.15%
CYP3A4 substrate	+	0.7187	71.87%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.8882	88.82%
CYP2C19 inhibition	-	0.8542	85.42%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	-	0.8238	82.38%
CYP2C8 inhibition	+	0.6884	68.84%
CYP inhibitory promiscuity	-	0.9605	96.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7097	70.97%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9164	91.64%
Skin irritation	-	0.5506	55.06%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7520	75.20%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8998	89.98%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6045	60.45%
Acute Oral Toxicity (c)	III	0.7177	71.77%
Estrogen receptor binding	+	0.6662	66.62%
Androgen receptor binding	+	0.7517	75.17%
Thyroid receptor binding	-	0.5438	54.38%
Glucocorticoid receptor binding	+	0.6654	66.54%
Aromatase binding	+	0.6395	63.95%
PPAR gamma	+	0.6525	65.25%
Honey bee toxicity	-	0.7335	73.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6750	67.50%
Fish aquatic toxicity	+	0.9653	96.53%

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	98.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.07%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.56%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.30%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.91%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.06%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.02%	96.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.69%	86.92%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.37%	96.77%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.28%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.20%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.71%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.50%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.48%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.48%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.22%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.10%	95.89%

Plants that contains it

• Combretum quadrangulare

Cross-Links

• PubChem: 10532430
• LOTUS: LTS0152856
• wikiData: Q105007374