[17-Acetyl-3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] 4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

Details

• Internal ID: c2527d9f-3c9e-4fe6-9a46-e70da9b8576f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [17-acetyl-3-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] 4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
• InChI: InChI=1S/C51H82O26/c1-19(18-69-46-41(66)37(62)34(59)27(14-52)72-46)5-8-32(58)71-26-12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-31(57)51(25,4)33(26)20(2)56)70-47-43(68)40(65)44(30(17-55)75-47)76-49-45(39(64)36(61)29(16-54)74-49)77-48-42(67)38(63)35(60)28(15-53)73-48/h19,21-30,33-49,52-55,59-68H,5-18H2,1-4H3
• InChI Key: IGRSMGPJQAPKOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₆
• Molecular Weight: 1111.20 g/mol
• Exact Mass: 1110.50943272 g/mol
• Topological Polar Surface Area (TPSA): 418.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -5.00
• H-Bond Acceptor: 26
• H-Bond Donor: 14
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6233	62.33%
Caco-2	-	0.8735	87.35%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8012	80.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8390	83.90%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8297	82.97%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.6217	62.17%
CYP3A4 substrate	+	0.7477	74.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.9339	93.39%
CYP2C9 inhibition	-	0.9276	92.76%
CYP2C19 inhibition	-	0.9100	91.00%
CYP2D6 inhibition	-	0.9686	96.86%
CYP1A2 inhibition	-	0.9134	91.34%
CYP2C8 inhibition	+	0.5527	55.27%
CYP inhibitory promiscuity	-	0.9707	97.07%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6946	69.46%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.6863	68.63%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.8038	80.38%
Human Ether-a-go-go-Related Gene inhibition	+	0.8061	80.61%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7658	76.58%
skin sensitisation	-	0.9573	95.73%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7501	75.01%
Acute Oral Toxicity (c)	I	0.5493	54.93%
Estrogen receptor binding	+	0.8214	82.14%
Androgen receptor binding	+	0.7484	74.84%
Thyroid receptor binding	+	0.5375	53.75%
Glucocorticoid receptor binding	+	0.7194	71.94%
Aromatase binding	+	0.6481	64.81%
PPAR gamma	+	0.7834	78.34%
Honey bee toxicity	-	0.6158	61.58%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8912	89.12%

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	98.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.21%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.96%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	91.54%	92.50%
CHEMBL4302	P08183	P-glycoprotein 1	89.90%	92.98%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	87.58%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.00%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.94%	96.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.64%	94.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.36%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	85.26%	93.18%
CHEMBL1937	Q92769	Histone deacetylase 2	85.19%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.87%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.67%	91.19%
CHEMBL237	P41145	Kappa opioid receptor	84.05%	98.10%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.48%	97.50%
CHEMBL3524	P56524	Histone deacetylase 4	83.38%	92.97%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.26%	82.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.97%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.44%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.32%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.98%	96.47%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.77%	89.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.48%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.27%	89.00%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 163056688
• LOTUS: LTS0103518
• wikiData: Q105112786