[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Details

• Internal ID: 46a9e0c5-f5d6-419b-b338-3fd716afb16a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• InChI: InChI=1S/C55H88O24/c1-22(2)24-11-16-55(50(70)79-48-41(66)36(61)34(59)28(75-48)21-72-46-43(68)38(63)44(26(19-56)73-46)77-49-42(67)37(62)39(64)45(69)78-49)18-17-53(7)25(32(24)55)9-10-30-52(6)14-13-31(51(4,5)29(52)12-15-54(30,53)8)76-47-40(65)35(60)33(58)27(74-47)20-71-23(3)57/h24-49,56,58-69H,1,9-21H2,2-8H3
• InChI Key: RYRBXTWVSOVEQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₈O₂₄
• Molecular Weight: 1133.30 g/mol
• Exact Mass: 1132.56655367 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.65
• H-Bond Acceptor: 24
• H-Bond Donor: 13
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6732	67.32%
Caco-2	-	0.8746	87.46%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8448	84.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8380	83.80%
OATP1B3 inhibitior	-	0.2452	24.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5776	57.76%
BSEP inhibitior	+	0.9330	93.30%
P-glycoprotein inhibitior	+	0.7463	74.63%
P-glycoprotein substrate	-	0.5080	50.80%
CYP3A4 substrate	+	0.7427	74.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.8242	82.42%
CYP2C19 inhibition	-	0.8881	88.81%
CYP2D6 inhibition	-	0.9456	94.56%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	+	0.7616	76.16%
CYP inhibitory promiscuity	-	0.9369	93.69%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6657	66.57%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8995	89.95%
Skin irritation	-	0.5651	56.51%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7602	76.02%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.8197	81.97%
skin sensitisation	-	0.8994	89.94%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8732	87.32%
Acute Oral Toxicity (c)	III	0.6167	61.67%
Estrogen receptor binding	+	0.7989	79.89%
Androgen receptor binding	+	0.7612	76.12%
Thyroid receptor binding	+	0.5778	57.78%
Glucocorticoid receptor binding	+	0.7760	77.60%
Aromatase binding	+	0.6530	65.30%
PPAR gamma	+	0.8220	82.20%
Honey bee toxicity	-	0.5755	57.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9859	98.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.62%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.27%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.44%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	91.73%	95.93%
CHEMBL233	P35372	Mu opioid receptor	91.68%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.77%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	90.03%	92.50%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	89.50%	91.83%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.49%	96.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.27%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	89.14%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.49%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.38%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.35%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.20%	92.86%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.15%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.01%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.34%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.04%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.37%	95.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.17%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.57%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.53%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.48%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.23%	89.05%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.14%	92.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.60%	97.33%
CHEMBL5028	O14672	ADAM10	82.52%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.42%	93.04%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.34%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.13%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.19%	89.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.83%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	80.06%	98.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162900445
• LOTUS: LTS0017819
• wikiData: Q105247966