torvoside M

Details

• Internal ID: 7f7201d5-43ab-4752-a82c-14b7d793c6fc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H62O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19-,21-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+/m0/s1
• InChI Key: JPULJZKBLHBIRV-NQGJSVSUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₃
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.41904203 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.8837	88.37%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	0.8676	86.76%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7346	73.46%
P-glycoprotein inhibitior	+	0.6950	69.50%
P-glycoprotein substrate	-	0.5246	52.46%
CYP3A4 substrate	+	0.7398	73.98%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7335	73.35%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9220	92.20%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7561	75.61%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9750	97.50%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6922	69.22%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.7976	79.76%
Androgen receptor binding	+	0.7066	70.66%
Thyroid receptor binding	-	0.6201	62.01%
Glucocorticoid receptor binding	-	0.4830	48.30%
Aromatase binding	+	0.6463	64.63%
PPAR gamma	+	0.6677	66.77%
Honey bee toxicity	-	0.6203	62.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9442	94.42%

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	98.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.00%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.44%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.63%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.63%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.69%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.60%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	87.92%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.80%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.37%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.25%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.24%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.38%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.18%	94.08%
CHEMBL237	P41145	Kappa opioid receptor	83.06%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.44%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.40%	93.04%
CHEMBL2581	P07339	Cathepsin D	80.88%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.69%	94.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.69%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.46%	86.92%
CHEMBL2996	Q05655	Protein kinase C delta	80.10%	97.79%
CHEMBL5028	O14672	ADAM10	80.08%	97.50%

Plants that contains it

• Solanum torvum

Cross-Links

• PubChem: 25208940
• LOTUS: LTS0024869
• wikiData: Q105133325