Torvoside E

Details

• Internal ID: 5a86d6d5-645b-4c56-a08e-c8101cae8ab1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)O)O)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC
• InChI: InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3/t18-,19-,20+,22+,23-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40+/m0/s1
• InChI Key: SPXXSSPWDGTYTM-MSZUGDPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₆O₁₄
• Molecular Weight: 770.90 g/mol
• Exact Mass: 770.44525677 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 1.60

Synonyms

• CHEBI:191976
• (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.42%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.54%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.08%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.48%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.02%	96.61%
CHEMBL1871	P10275	Androgen Receptor	87.88%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.42%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.86%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.20%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.02%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	83.81%	92.98%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.20%	97.33%
CHEMBL237	P41145	Kappa opioid receptor	82.95%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.57%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.23%	94.73%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.60%	92.88%
CHEMBL3820	P35557	Hexokinase type IV	81.14%	91.96%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.67%	97.25%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.66%	92.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.63%	96.21%

Plants that contains it

• Solanum torvum

Cross-Links

• PubChem: 102444968
• LOTUS: LTS0166195
• wikiData: Q105257672