Oscillacyclamide B

Details

• Internal ID: bc9d51b7-d5fd-46e4-8e26-36eb9b84d5a6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid
• InChI: InChI=1S/C113H147N29O34S3/c1-53(2)31-65-93(159)121-44-89(156)142-30-16-23-82(142)108(174)132-72(32-54(3)4)111-137-79(50-177-111)96(162)120-41-86(153)122-64(28-29-83(114)150)97(163)126-66(33-57-17-10-8-11-18-57)94(160)118-43-88(155)124-78(49-147)113-139-80(52-179-113)106(172)131-73(38-85(116)152)112-138-81(51-178-112)107(173)135-76(47-145)104(170)140-91(55(5)6)109(175)136-75(46-144)103(169)133-74(45-143)95(161)119-42-87(154)123-71(39-90(157)158)102(168)127-67(35-59-24-26-61(149)27-25-59)98(164)128-69(36-60-40-117-63-22-15-14-21-62(60)63)100(166)134-77(48-146)105(171)141-92(56(7)148)110(176)130-68(34-58-19-12-9-13-20-58)99(165)129-70(37-84(115)151)101(167)125-65/h8-15,17-22,24-27,40,50-56,64-78,82,91-92,117,143-149H,16,23,28-39,41-49H2,1-7H3,(H2,114,150)(H2,115,151)(H2,116,152)(H,118,160)(H,119,161)(H,120,162)(H,121,159)(H,122,153)(H,123,154)(H,124,155)(H,125,167)(H,126,163)(H,127,168)(H,128,164)(H,129,165)(H,130,176)(H,131,172)(H,132,174)(H,133,169)(H,134,166)(H,135,173)(H,136,175)(H,140,170)(H,141,171)(H,157,158)/t56-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,82+,91+,92+/m1/s1
• InChI Key: RZFSXQCTAPBBLA-CNENNZGJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁₃H₁₄₇N₂₉O₃₄S₃
• Molecular Weight: 2551.80 g/mol
• Exact Mass: 2550.9860912 g/mol
• Topological Polar Surface Area (TPSA): 1080.00 Ų
• XlogP: -2.80

Synonyms

• RefChem:168649
• 2-((2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-15,46-dibenzyl-4,11,14,17,20,23,30,39,42,45,48,51,54,57,60,63,66,69,72,75,78-henicosahydroxy-49-((1R)-1-hydroxyethyl)-2,43-bis(2-hydroxy-2-iminoethyl)-18-(3-hydroxy-3-iminopropyl)-9,52,67,70,76-pentakis(hydroxymethyl)-58-((4-hydroxyphenyl)methyl)-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-36-oxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo(77.2.1.15,8.124,27.031,35)tetraoctaconta-1(82),3,5,8(84),10,13,16,19,22,24,27(83),29,38,41,44,47,50,53,56,59,62,65,68,71,74,77,79-heptacosaen-61-yl)acetic acid
• 2-((2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-((1R)-1-hydroxyethyl)-9,52,67,70,76-pentakis(hydroxymethyl)-58-((4-hydroxyphenyl)methyl)-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo(77.2.1.15,8.124,27.031,35)tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl)acetic acid
• 2-[(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-15,46-dibenzyl-4,11,14,17,20,23,30,39,42,45,48,51,54,57,60,63,66,69,72,75,78-henicosahydroxy-49-[(1R)-1-hydroxyethyl]-2,43-bis(2-hydroxy-2-iminoethyl)-18-(3-hydroxy-3-iminopropyl)-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-36-oxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),3,5,8(84),10,13,16,19,22,24,27(83),29,38,41,44,47,50,53,56,59,62,65,68,71,74,77,79-heptacosaen-61-yl]acetic acid
• 2-[(2S,9S,15S,18S,28S,31S,40S,43S,46S,49S,52S,55S,58S,61S,67S,70S,73S,76S)-2,43-bis(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,46-dibenzyl-49-[(1R)-1-hydroxyethyl]-9,52,67,70,76-pentakis(hydroxymethyl)-58-[(4-hydroxyphenyl)methyl]-55-(1H-indol-3-ylmethyl)-28,40-bis(2-methylpropyl)-4,11,14,17,20,23,30,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-docosaoxo-73-propan-2-yl-7,26,81-trithia-3,10,13,16,19,22,29,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,82,83,84-pentacosazapentacyclo[77.2.1.15,8.124,27.031,35]tetraoctaconta-1(82),5,8(84),24,27(83),79-hexaen-61-yl]acetic acid
• CHEBI:213261

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	99.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.55%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.04%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.42%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.24%	94.45%
CHEMBL4071	P08311	Cathepsin G	97.86%	94.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.34%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.97%	95.56%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	94.99%	96.69%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.61%	88.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.07%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	93.49%	94.75%
CHEMBL3524	P56524	Histone deacetylase 4	93.03%	92.97%
CHEMBL3384	Q16512	Protein kinase N1	92.73%	80.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.13%	99.23%
CHEMBL228	P31645	Serotonin transporter	92.13%	95.51%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.01%	83.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.85%	95.89%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	91.59%	82.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.31%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.45%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.76%	96.90%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.61%	82.38%
CHEMBL221	P23219	Cyclooxygenase-1	89.50%	90.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.66%	93.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.57%	95.00%
CHEMBL2535	P11166	Glucose transporter	88.33%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.33%	95.50%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.49%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.34%	97.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.74%	99.18%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	85.52%	99.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.43%	92.62%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.99%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.80%	97.09%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.28%	92.67%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.08%	96.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.07%	94.00%
CHEMBL3891	P07384	Calpain 1	81.94%	93.04%
CHEMBL4447	Q9Y337	Kallikrein 5	81.77%	87.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.52%	93.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.48%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.93%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683710
• LOTUS: LTS0061718
• wikiData: Q105248361