Viroidin

Details

• Internal ID: d3279d37-ba69-4fb9-92e1-ee583291db97
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3R,6R,9S,12S,15S,18S,21S,22S,23R)-12-[(2R)-2,3-dihydroxy-2-methylpropyl]-22,23-dihydroxy-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfonyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• SMILES (Canonical): CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)(=O)C
• SMILES (Isomeric): C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N1)O)O)CO)[C@H](C)O)C(C)C)C[C@](C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)(=O)C
• InChI: InChI=1S/C38H56N8O15S/c1-16(2)26-33(55)45-27(18(4)49)34(56)42-24(14-47)37(58)46-13-25(50)29(51)28(46)35(57)39-17(3)30(52)40-22(31(53)41-23(32(54)44-26)12-38(5,59)15-48)11-20-19-9-7-8-10-21(19)43-36(20)62(6,60)61/h7-10,16-18,22-29,43,47-51,59H,11-15H2,1-6H3,(H,39,57)(H,40,52)(H,41,53)(H,42,56)(H,44,54)(H,45,55)/t17-,18-,22-,23-,24+,25+,26-,27+,28-,29+,38+/m0/s1
• InChI Key: GGMBQTGHAVBBST-JTJGPURJSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₆N₈O₁₅S
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.35858428 g/mol
• Topological Polar Surface Area (TPSA): 375.00 Ų
• XlogP: -2.90

Synonyms

• S4Q3M7DA05
• 53568-33-5
• UNII-S4Q3M7DA05
• 3-(4,5-Dihydroxy-L-leucine)viroisin
• Viroisin, 3-(4,5-dihydroxy-L-leucine)-
• Q27288591
• VIROISIN, 3-((R)-4,5-DIHYDROXY-L-LEUCINE)-
• CYCLO(L-ALANYL-2-(METHYLSULFONYL)-L-TRYPTOPHYL-(4R)-4,5-DIHYDROXY-L-LEUCYL-L-VALYL-D-THREONYL-D-SERYL-(3R,4R)-3,4-DIHYDROXY-L-PROLYL)

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
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.21%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.15%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	97.03%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.83%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.15%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.50%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.04%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.78%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	89.87%	98.59%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.76%	97.14%
CHEMBL1949	P62937	Cyclophilin A	89.52%	98.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.96%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.90%	99.23%
CHEMBL3524	P56524	Histone deacetylase 4	87.17%	92.97%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.06%	98.46%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.90%	96.90%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.47%	96.61%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.29%	97.64%
CHEMBL3401	O75469	Pregnane X receptor	85.85%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	85.40%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.65%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.40%	93.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.32%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.51%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	81.65%	91.49%
CHEMBL2535	P11166	Glucose transporter	81.51%	98.75%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.30%	96.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.27%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.03%	86.92%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.02%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 121231153
• LOTUS: LTS0071437
• wikiData: Q27288591