[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 6be2ecf9-c162-405e-a5fc-cbd5083655bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)CO)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)CO)O)O)O)CO)O)O)O
• InChI: InChI=1S/C48H78O19/c1-22-30(53)32(55)35(58)40(63-22)66-38-25(18-49)64-39(37(60)34(38)57)62-19-26-31(54)33(56)36(59)41(65-26)67-42(61)48-15-13-43(2,20-50)17-24(48)23-7-8-28-44(3)11-10-29(52)45(4,21-51)27(44)9-12-47(28,6)46(23,5)14-16-48/h7,22,24-41,49-60H,8-21H2,1-6H3
• InChI Key: RQRYZGLUHFCIEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₉
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.51373025 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.89
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7336	73.36%
Caco-2	-	0.8884	88.84%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8246	82.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	-	0.4366	43.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	+	0.8469	84.69%
P-glycoprotein inhibitior	+	0.7400	74.00%
P-glycoprotein substrate	-	0.5322	53.22%
CYP3A4 substrate	+	0.7299	72.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.9347	93.47%
CYP2C19 inhibition	-	0.9271	92.71%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	+	0.7256	72.56%
CYP inhibitory promiscuity	-	0.9709	97.09%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6290	62.90%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9063	90.63%
Skin irritation	-	0.5531	55.31%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7470	74.70%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7041	70.41%
Acute Oral Toxicity (c)	III	0.6947	69.47%
Estrogen receptor binding	+	0.8299	82.99%
Androgen receptor binding	+	0.7404	74.04%
Thyroid receptor binding	-	0.5368	53.68%
Glucocorticoid receptor binding	+	0.6858	68.58%
Aromatase binding	+	0.6506	65.06%
PPAR gamma	+	0.8054	80.54%
Honey bee toxicity	-	0.6664	66.64%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9206	92.06%

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	98.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.54%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.42%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.76%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.59%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.78%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.32%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.00%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.62%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	83.56%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.85%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.13%	96.61%
CHEMBL5028	O14672	ADAM10	81.27%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.62%	96.90%

Plants that contains it

• Eleutherococcus brachypus
• Eleutherococcus japonicus
• Eleutherococcus nodiflorus
• Eleutherococcus spinosus
• Panax japonicus

Cross-Links

• PubChem: 85229746
• LOTUS: LTS0006945
• wikiData: Q104400603