[4-Acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] 5-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 26cfc2be-7672-4c90-a23f-e3e73bf17ff3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [4-acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] 5-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C56H88O26/c1-23(61)73-21-31-43(74-24(2)62)42(71)48(78-31)82-50(72)56-14-13-51(3,4)15-26(56)25-9-10-33-52(5)16-27(63)45(81-47-41(70)38(67)35(64)28(18-57)76-47)53(6,22-60)32(52)11-12-54(33,7)55(25,8)17-34(56)79-49-44(39(68)36(65)29(19-58)77-49)80-46-40(69)37(66)30(20-59)75-46/h9,26-49,57-60,63-71H,10-22H2,1-8H3
• InChI Key: UXUIUFQWCNNCFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₈O₂₆
• Molecular Weight: 1177.30 g/mol
• Exact Mass: 1176.55638291 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -2.70
• H-Bond Acceptor: 26
• H-Bond Donor: 13
• Rotatable Bonds: 15

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	-	0.8724	87.24%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8733	87.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7895	78.95%
OATP1B3 inhibitior	+	0.8381	83.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9064	90.64%
P-glycoprotein inhibitior	+	0.7484	74.84%
P-glycoprotein substrate	-	0.5276	52.76%
CYP3A4 substrate	+	0.7338	73.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8774	87.74%
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	+	0.7456	74.56%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4689	46.89%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8997	89.97%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7429	74.29%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.8102	81.02%
skin sensitisation	-	0.9098	90.98%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5098	50.98%
Acute Oral Toxicity (c)	III	0.6742	67.42%
Estrogen receptor binding	+	0.7687	76.87%
Androgen receptor binding	+	0.7567	75.67%
Thyroid receptor binding	+	0.5719	57.19%
Glucocorticoid receptor binding	+	0.7712	77.12%
Aromatase binding	+	0.6095	60.95%
PPAR gamma	+	0.8301	83.01%
Honey bee toxicity	-	0.6723	67.23%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6050	60.50%
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	97.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.12%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.19%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.02%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.09%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.55%	96.77%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	89.98%	91.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.37%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.61%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.90%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.30%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.84%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.78%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.62%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.94%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.57%	95.17%
CHEMBL3401	O75469	Pregnane X receptor	82.99%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.79%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.76%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	82.55%	94.75%
CHEMBL5028	O14672	ADAM10	82.16%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.79%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162955531
• LOTUS: LTS0166968
• wikiData: Q105281033