thiomarinol G

Details

• Internal ID: f8d21ad0-16ba-42df-a16e-31c7d2eecdc6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
• SMILES (Canonical): CC(C=CCC1(COC(CC1O)CC(=CC(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)C)O)C(C)O
• SMILES (Isomeric): CC(/C=C/CC1(COC(CC1O)C/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)C(C)O
• InChI: InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+
• InChI Key: FCMYPMGTCIMUMZ-DJKNXTBSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄N₂O₈S₂
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.25390871 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 2.50

Synonyms

• CHEBI:66226
• Q27134766
• [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E)-4-[4,5-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
• 1,5-anhydro-2-deoxy-4-C-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]-1-[(2E)-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]pentitol

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.14%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.95%	91.11%
CHEMBL4302	P08183	P-glycoprotein 1	98.09%	92.98%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.63%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.91%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.73%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	95.71%	91.07%
CHEMBL1829	O15379	Histone deacetylase 3	94.61%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.29%	95.56%
CHEMBL325	Q13547	Histone deacetylase 1	94.03%	95.92%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.49%	97.21%
CHEMBL2581	P07339	Cathepsin D	92.60%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.90%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.57%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.16%	89.44%
CHEMBL1937	Q92769	Histone deacetylase 2	90.78%	94.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.55%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	90.42%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.91%	82.69%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.53%	89.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.23%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.30%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	84.74%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.64%	94.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.27%	90.71%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.52%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.73%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL2535	P11166	Glucose transporter	81.96%	98.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.87%	91.24%
CHEMBL5028	O14672	ADAM10	81.74%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.11%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10770229
• LOTUS: LTS0082982
• wikiData: Q27134766