Torvoside A

Details

• Internal ID: ec7e9d51-bbec-4cca-9d89-3ef9dd3e8888
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C45H76O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-42,46-56H,7-17H2,1-6H3
• InChI Key: YZMXYCYONPBBDJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₆O₁₈
• Molecular Weight: 905.10 g/mol
• Exact Mass: 904.50316557 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.75
• H-Bond Acceptor: 18
• H-Bond Donor: 11
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5246	52.46%
Caco-2	-	0.8853	88.53%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8624	86.24%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.5327	53.27%
P-glycoprotein inhibitior	+	0.7409	74.09%
P-glycoprotein substrate	+	0.5887	58.87%
CYP3A4 substrate	+	0.7459	74.59%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8288	82.88%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	+	0.6518	65.18%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7035	70.35%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7892	78.92%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8555	85.55%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.7637	76.37%
Androgen receptor binding	+	0.6270	62.70%
Thyroid receptor binding	-	0.5642	56.42%
Glucocorticoid receptor binding	+	0.6234	62.34%
Aromatase binding	+	0.6634	66.34%
PPAR gamma	+	0.7345	73.45%
Honey bee toxicity	-	0.6032	60.32%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7523	75.23%

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	97.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.27%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	94.17%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.71%	92.86%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	92.84%	92.78%
CHEMBL221	P23219	Cyclooxygenase-1	91.88%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.60%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.01%	92.88%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	90.79%	95.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.73%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.69%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.16%	96.21%
CHEMBL242	Q92731	Estrogen receptor beta	89.05%	98.35%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.81%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.59%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	88.18%	98.10%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	87.66%	97.86%
CHEMBL204	P00734	Thrombin	87.53%	96.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.08%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.66%	98.46%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.36%	97.29%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.53%	89.05%
CHEMBL233	P35372	Mu opioid receptor	85.37%	97.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.28%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.19%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.93%	93.18%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.77%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.24%	95.71%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.18%	95.58%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.24%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.19%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	83.05%	92.98%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.87%	91.03%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	82.46%	87.38%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.31%	89.50%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.67%	96.67%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.46%	92.32%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.36%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.83%	92.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.42%	97.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.10%	96.47%

Plants that contains it

• Solanum torvum

Cross-Links

• PubChem: 131753157
• LOTUS: LTS0083237
• wikiData: Q105369334