Septocylindrin A

Details

• Internal ID: 2c747151-de4c-4d97-8d7c-867f0f85345f
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2R)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[5-amino-1-[[1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C94H155N23O25/c1-49(2)45-60(74(130)111-94(24,25)86(142)116-42-29-33-61(116)75(131)106-67(50(3)4)77(133)114-92(20,21)84(140)115-91(18,19)82(138)105-58(37-40-66(123)124)72(128)104-57(35-38-63(95)120)71(127)101-56(47-97-41-44-118)46-55-31-27-26-28-32-55)102-65(122)48-98-79(135)87(10,11)113-78(134)68(51(5)6)107-83(139)90(16,17)110-73(129)59(36-39-64(96)121)103-69(125)52(7)99-80(136)88(12,13)109-70(126)53(8)100-81(137)89(14,15)112-76(132)62-34-30-43-117(62)85(141)93(22,23)108-54(9)119/h26-28,31-32,49-53,56-62,67-68,97,118H,29-30,33-48H2,1-25H3,(H2,95,120)(H2,96,121)(H,98,135)(H,99,136)(H,100,137)(H,101,127)(H,102,122)(H,103,125)(H,104,128)(H,105,138)(H,106,131)(H,107,139)(H,108,119)(H,109,126)(H,110,129)(H,111,130)(H,112,132)(H,113,134)(H,114,133)(H,115,140)(H,123,124)/t52-,53-,56?,57?,58-,59-,60-,61-,62+,67-,68-/m0/s1
• InChI Key: KYDAQHIPEIKSPP-WIPSJCMQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉₄H₁₅₅N₂₃O₂₅
• Molecular Weight: 2007.40 g/mol
• Exact Mass: 2007.15980236 g/mol
• Topological Polar Surface Area (TPSA): 720.00 Ų
• XlogP: -4.50

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
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.11%	98.33%
CHEMBL3837	P07711	Cathepsin L	99.01%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	98.49%	95.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.84%	96.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.33%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.21%	95.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.90%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.70%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.55%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.07%	98.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.56%	93.00%
CHEMBL220	P22303	Acetylcholinesterase	94.49%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.30%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	94.04%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.98%	100.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.50%	98.94%
CHEMBL4801	P29466	Caspase-1	92.36%	96.85%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.57%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.54%	99.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	91.35%	93.33%
CHEMBL340	P08684	Cytochrome P450 3A4	90.95%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.74%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.44%	97.09%
CHEMBL2664	P23526	Adenosylhomocysteinase	90.25%	86.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL4123	P30989	Neurotensin receptor 1	88.82%	96.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	88.73%	97.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.87%	95.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.68%	94.66%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.18%	96.28%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.17%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.01%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.60%	82.69%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.50%	81.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.37%	96.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	85.80%	83.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.48%	95.89%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	85.42%	92.80%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.26%	82.38%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.16%	94.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.94%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	84.82%	95.38%
CHEMBL2535	P11166	Glucose transporter	83.84%	98.75%
CHEMBL5028	O14672	ADAM10	83.45%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.85%	95.83%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.39%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.77%	96.90%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	81.55%	99.77%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.01%	95.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	80.69%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587436
• LOTUS: LTS0130089
• wikiData: Q77565988