(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 22aa7b3c-d816-4c0e-948d-7c0fc428efce
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C36H64O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h19-30,37-44H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,33+,34+,35+,36+/m0/s1
• InChI Key: LTEPQNJXCFBNEO-BIYWFNTMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₄O₁₀
• Molecular Weight: 656.90 g/mol
• Exact Mass: 656.44994823 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6620	66.20%
Caco-2	-	0.8364	83.64%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6681	66.81%
OATP2B1 inhibitior	-	0.7237	72.37%
OATP1B1 inhibitior	+	0.8459	84.59%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	-	0.8806	88.06%
P-glycoprotein inhibitior	+	0.6829	68.29%
P-glycoprotein substrate	-	0.6764	67.64%
CYP3A4 substrate	+	0.7227	72.27%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.8900	89.00%
CYP2C9 inhibition	-	0.8438	84.38%
CYP2C19 inhibition	-	0.8862	88.62%
CYP2D6 inhibition	-	0.9602	96.02%
CYP1A2 inhibition	-	0.8470	84.70%
CYP2C8 inhibition	+	0.6143	61.43%
CYP inhibitory promiscuity	-	0.9522	95.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7385	73.85%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9148	91.48%
Skin irritation	-	0.6579	65.79%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7459	74.59%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6112	61.12%
skin sensitisation	-	0.9280	92.80%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7996	79.96%
Acute Oral Toxicity (c)	I	0.4874	48.74%
Estrogen receptor binding	+	0.6008	60.08%
Androgen receptor binding	+	0.7398	73.98%
Thyroid receptor binding	-	0.5376	53.76%
Glucocorticoid receptor binding	+	0.5420	54.20%
Aromatase binding	+	0.6625	66.25%
PPAR gamma	+	0.6466	64.66%
Honey bee toxicity	-	0.6328	63.28%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.8417	84.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.19%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.14%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	95.80%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	95.15%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.20%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.22%	96.21%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.87%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.81%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.42%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.26%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.02%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.17%	86.33%
CHEMBL1977	P11473	Vitamin D receptor	85.54%	99.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.53%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.70%	95.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.61%	97.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.67%	95.58%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.32%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.96%	96.90%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.80%	92.86%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.59%	95.83%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.09%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.88%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.44%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.03%	94.45%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 21599927
• NPASS: NPC140446
• LOTUS: LTS0093862
• wikiData: Q105156912