Hassallidin A

Details

• Internal ID: b90821c3-99d9-4d05-93e3-7ab804435da1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides
• IUPAC Name: N-[1-[[(15Z,18R)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,3-dihydroxytetradecanamide
• SMILES (Canonical): CCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)N)C)O)O
• SMILES (Isomeric): CCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)/C(=C/C)/NC(=O)[C@H](NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)N)C)O)O
• InChI: InChI=1S/C62H99N11O24/c1-8-10-11-12-13-14-15-16-17-18-40(78)49(82)60(93)71-46(31(4)76)57(90)72-47-32(5)95-61(94)38(24-26-43(64)80)68-59(92)48(33(6)96-62-52(85)51(84)50(83)41(29-74)97-62)73(7)44(81)28-65-53(86)37(23-25-42(63)79)67-54(87)36(9-2)66-55(88)39(27-34-19-21-35(77)22-20-34)69-56(89)45(30(3)75)70-58(47)91/h9,19-22,30-33,37-41,45-52,62,74-78,82-85H,8,10-18,23-29H2,1-7H3,(H2,63,79)(H2,64,80)(H,65,86)(H,66,88)(H,67,87)(H,68,92)(H,69,89)(H,70,91)(H,71,93)(H,72,90)/b36-9-/t30?,31?,32?,33?,37?,38?,39-,40?,41-,45?,46?,47?,48?,49?,50-,51+,52+,62-/m1/s1
• InChI Key: TZKSEIAJQMPEJX-AQUOXTFPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₉₉N₁₁O₂₄
• Molecular Weight: 1382.50 g/mol
• Exact Mass: 1381.68644307 g/mol
• Topological Polar Surface Area (TPSA): 566.00 Ų
• XlogP: -1.20

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
CHEMBL4040	P28482	MAP kinase ERK2	99.99%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.31%	91.11%
CHEMBL3837	P07711	Cathepsin L	98.43%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.02%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.31%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.26%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.03%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.66%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.13%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.16%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.81%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.55%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	92.89%	98.59%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.72%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.68%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	92.12%	89.67%
CHEMBL2514	O95665	Neurotensin receptor 2	91.73%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.59%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.38%	95.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.31%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.48%	94.66%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.25%	95.83%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.91%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.67%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.40%	96.90%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.18%	98.05%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.18%	95.64%
CHEMBL4072	P07858	Cathepsin B	89.05%	93.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.81%	85.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.72%	91.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.54%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	87.66%	97.79%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.13%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.12%	97.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.35%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.59%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.35%	91.24%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.23%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.18%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.99%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.84%	94.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.50%	95.00%
CHEMBL3891	P07384	Calpain 1	81.66%	93.04%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.32%	89.50%
CHEMBL299	P17252	Protein kinase C alpha	80.97%	98.03%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.05%	92.08%

Plants that contains it

• Piper arborescens
• Piper tuberculatum

Cross-Links

• PubChem: 139584641
• LOTUS: LTS0130316
• wikiData: Q104909265