(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,5S)-5,6-dihydroxy-6-methylhept-2-en-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: 65fd77d8-bfbc-4fcb-a60d-2ac2f64b5118
• 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-[(E,5S)-5,6-dihydroxy-6-methylhept-2-en-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/C36H62O10/c1-18(9-10-25(40)33(4,5)44)19-11-14-35(7)26(19)20(38)15-23-34(6)13-12-24(39)32(2,3)30(34)21(16-36(23,35)8)45-31-29(43)28(42)27(41)22(17-37)46-31/h9,19-31,37-44H,10-17H2,1-8H3/b18-9+/t19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1
• InChI Key: LUAGNOHUTIDEJE-GCWDLXLYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₂O₁₀
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.43429817 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8156	81.56%
Caco-2	-	0.8360	83.60%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7286	72.86%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.8549	85.49%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6542	65.42%
BSEP inhibitior	-	0.7379	73.79%
P-glycoprotein inhibitior	+	0.6821	68.21%
P-glycoprotein substrate	-	0.5903	59.03%
CYP3A4 substrate	+	0.7322	73.22%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.8866	88.66%
CYP2C9 inhibition	-	0.7986	79.86%
CYP2C19 inhibition	-	0.8784	87.84%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.8288	82.88%
CYP2C8 inhibition	+	0.6428	64.28%
CYP inhibitory promiscuity	-	0.8889	88.89%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7170	71.70%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9221	92.21%
Skin irritation	-	0.5508	55.08%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.7824	78.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.8346	83.46%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8969	89.69%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8432	84.32%
Acute Oral Toxicity (c)	I	0.4826	48.26%
Estrogen receptor binding	+	0.6257	62.57%
Androgen receptor binding	+	0.7394	73.94%
Thyroid receptor binding	-	0.5217	52.17%
Glucocorticoid receptor binding	+	0.5730	57.30%
Aromatase binding	+	0.6748	67.48%
PPAR gamma	+	0.6686	66.86%
Honey bee toxicity	-	0.5921	59.21%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9437	94.37%

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	98.33%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.83%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.42%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.72%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	93.68%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.69%	85.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.60%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	88.96%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.84%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.39%	95.58%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.73%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.63%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.43%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.75%	97.29%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.58%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.88%	95.50%
CHEMBL1977	P11473	Vitamin D receptor	85.66%	99.43%
CHEMBL237	P41145	Kappa opioid receptor	84.86%	98.10%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.63%	82.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.46%	97.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.09%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.90%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.55%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.48%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.43%	86.33%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	83.17%	92.86%
CHEMBL3589	P55263	Adenosine kinase	83.11%	98.05%
CHEMBL1914	P06276	Butyrylcholinesterase	83.10%	95.00%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.78%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	80.76%	95.38%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.60%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.22%	96.38%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 122182598
• NPASS: NPC136816
• LOTUS: LTS0089384
• wikiData: Q105157297