Atroviridin A

Details

• Internal ID: 37da7111-a88f-4e03-9a3f-09587ddf4b5a
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[2-[[2-[2-[[2-[[1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C92H151N23O24/c1-47(2)43-58(72(127)109-92(24,25)84(139)114-41-29-33-59(114)73(128)104-65(48(3)4)75(130)112-90(20,21)82(137)113-89(18,19)80(135)103-56(36-39-62(94)119)70(125)102-55(35-38-61(93)118)69(124)99-54(46-116)44-53-31-27-26-28-32-53)100-64(121)45-96-77(132)85(10,11)111-76(131)66(49(5)6)105-81(136)88(16,17)108-71(126)57(37-40-63(95)120)101-67(122)50(7)97-78(133)86(12,13)107-68(123)51(8)98-79(134)87(14,15)110-74(129)60-34-30-42-115(60)83(138)91(22,23)106-52(9)117/h26-28,31-32,47-51,54-60,65-66,116H,29-30,33-46H2,1-25H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,133)(H,98,134)(H,99,124)(H,100,121)(H,101,122)(H,102,125)(H,103,135)(H,104,128)(H,105,136)(H,106,117)(H,107,123)(H,108,126)(H,109,127)(H,110,129)(H,111,131)(H,112,130)(H,113,137)
• InChI Key: YPZSDWIWYLTCKG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉₂H₁₅₁N₂₃O₂₄
• Molecular Weight: 1963.30 g/mol
• Exact Mass: 1962.13023278 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -2.50

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	99.97%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.47%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.68%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	97.37%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	96.71%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.41%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.23%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.95%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.90%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.53%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.08%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.07%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.42%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.40%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	92.77%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	92.13%	93.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.05%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.05%	82.69%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.98%	97.23%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.90%	98.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.70%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.55%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.86%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	88.32%	86.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.21%	88.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.17%	83.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.77%	94.45%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	85.75%	92.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.63%	95.89%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.40%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.76%	95.89%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	84.74%	97.43%
CHEMBL2535	P11166	Glucose transporter	84.69%	98.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.39%	83.10%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	84.30%	81.29%
CHEMBL5028	O14672	ADAM10	84.09%	97.50%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.08%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.86%	96.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.37%	89.33%
CHEMBL259	P32245	Melanocortin receptor 4	82.91%	95.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.51%	97.21%
CHEMBL4123	P30989	Neurotensin receptor 1	81.78%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.93%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.20%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587576
• LOTUS: LTS0076780
• wikiData: Q77569564