Pyrrolosporin A

Details

• Internal ID: 0665a081-88ad-449b-897a-8f7b21486028
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,3S,6S,7E,10E,13R,16S,17S,18S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,18-dimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid
• InChI: InChI=1S/C44H54Cl2N2O10/c1-6-24-20-44-38(51)33(41(55)58-44)37(50)43(7-2)25(12-10-8-9-11-17-42(44,5)21-27(24)40(53)54)14-15-26-28(43)16-13-22(3)36(26)57-32-19-30(49)34(23(4)56-32)48-39(52)35-29(45)18-31(46)47-35/h8,10-11,14-15,17-18,21-26,28,30,32,34,36,47,49-50H,6-7,9,12-13,16,19-20H2,1-5H3,(H,48,52)(H,53,54)/b10-8+,17-11+,37-33?/t22-,23+,24-,25+,26-,28+,30+,32-,34+,36-,42-,43+,44+/m0/s1
• InChI Key: LEJAZORDQAFJNR-FRZYJUKMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₄Cl₂N₂O₁₀
• Molecular Weight: 841.80 g/mol
• Exact Mass: 840.3155513 g/mol
• Topological Polar Surface Area (TPSA): 184.00 Ų
• XlogP: 8.60

Synonyms

There are no found synonyms.

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	99.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.65%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	97.86%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.76%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.17%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.18%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.80%	96.77%
CHEMBL4208	P20618	Proteasome component C5	94.01%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.39%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.55%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.92%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.86%	95.58%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.93%	95.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.80%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.58%	96.61%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.53%	95.00%
CHEMBL1914	P06276	Butyrylcholinesterase	87.19%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.13%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.95%	92.62%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.74%	88.84%
CHEMBL275	Q07343	Phosphodiesterase 4B	83.64%	98.18%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.32%	94.80%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.14%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.89%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.06%	85.14%
CHEMBL5255	O00206	Toll-like receptor 4	81.15%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.10%	97.50%
CHEMBL5957	P21589	5'-nucleotidase	80.79%	97.78%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.33%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54750822
• LOTUS: LTS0070953
• wikiData: Q77491972