N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide

Details

• Internal ID: e0d070c8-a062-4494-8e13-c30fc4d20886
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
• SMILES (Canonical): CC1C(C(CC(O1)OC2C3C4C5=NC(=CS5)C(=O)NC(COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)NC(C(=O)NC(=C(C)OC)C1=NC(=CS1)C(=O)N4)C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(C)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@@H]3[C@H]4C5=NC(=CS5)C(=O)N[C@@H](COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N4)[C@@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(C)O)O
• InChI: InChI=1S/C59H55N13O18S5/c1-20(46(60)76)61-47(77)30-17-94-55(67-30)41-34(74)10-25-39(69-41)29-15-92-53(64-29)28-14-88-57(82)40-26-13-86-43(44(90-35-11-59(5,84)45(75)23(4)89-35)58(83)87-12-24-8-7-9-27(62-40)36(24)26)42(56-68-31(18-95-56)48(78)63-28)72-50(80)33-19-93-54(66-33)38(22(3)85-6)71-51(81)37(21(2)73)70-49(79)32-16-91-52(25)65-32/h7-10,15-19,21,23,28,35,37,42-45,62,73-75,84H,1,11-14H2,2-6H3,(H2,60,76)(H,61,77)(H,63,78)(H,70,79)(H,71,81)(H,72,80)/b38-22+/t21-,23+,28+,35+,37+,42+,43+,44+,45+,59+/m1/s1
• InChI Key: FXXMZEAFFCXUQR-CQWUUVDGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₅₅N₁₃O₁₈S₅
• Molecular Weight: 1394.50 g/mol
• Exact Mass: 1393.23915782 g/mol
• Topological Polar Surface Area (TPSA): 593.00 Ų
• XlogP: 2.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.41%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	99.18%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.06%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	99.05%	91.49%
CHEMBL2581	P07339	Cathepsin D	98.31%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	98.06%	96.21%
CHEMBL213	P08588	Beta-1 adrenergic receptor	97.73%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	97.60%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.59%	85.14%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	97.55%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.93%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.61%	89.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	95.47%	80.96%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.18%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.13%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.22%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.99%	99.15%
CHEMBL4302	P08183	P-glycoprotein 1	91.64%	92.98%
CHEMBL2535	P11166	Glucose transporter	90.60%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL3384	Q16512	Protein kinase N1	90.18%	80.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.96%	97.53%
CHEMBL340	P08684	Cytochrome P450 3A4	89.82%	91.19%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.48%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.75%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.27%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.55%	91.24%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.78%	96.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.57%	97.31%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.92%	88.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.14%	95.17%
CHEMBL4208	P20618	Proteasome component C5	84.64%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.48%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.89%	96.67%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.02%	92.88%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.90%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.50%	96.77%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.49%	96.39%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.60%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.38%	95.89%
CHEMBL4531	P17931	Galectin-3	81.24%	96.90%
CHEMBL5028	O14672	ADAM10	81.09%	97.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.95%	95.64%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.55%	96.90%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.54%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.29%	92.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.16%	95.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.15%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136240982
• LOTUS: LTS0226696
• wikiData: Q105004352