3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49R,52S,55R,61S,64S,67S,70S,73S,76R,79S,85S,88S,91S)-40,46-bis(4-aminobutyl)-22,61,73,85-tetrakis[(2S)-butan-2-yl]-28-(3-carbamimidamidopropyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,87,90,93-heptacosahydroxy-43-(2-hydroxy-2-iminoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-21,84-dioxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,86,89,92-heptacosaen-7-yl]propanoic acid

Details

• Internal ID: a4fed075-a2c0-47c9-9f4f-9f2117f8832a
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49R,52S,55R,61S,64S,67S,70S,73S,76R,79S,85S,88S,91S)-40,46-bis(4-aminobutyl)-22,61,73,85-tetrakis[(2S)-butan-2-yl]-28-(3-carbamimidamidopropyl)-3,6,9,12,15,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,87,90,93-heptacosahydroxy-43-(2-hydroxy-2-iminoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-21,84-dioxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahecta-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,86,89,92-heptacosaen-7-yl]propanoic acid
• InChI: InChI=1S/C131H204N36O36S6/c1-16-64(9)100-125(198)140-52-96(174)145-87-57-205-204-56-86-107(180)139-51-95(173)144-79(40-41-97(175)176)110(183)152-84(54-169)116(189)156-90-60-208-206-58-88(155-117(190)85(55-170)153-118(87)191)119(192)148-76(31-22-24-42-132)109(182)150-82(49-94(134)172)113(186)146-77(32-23-25-43-133)111(184)160-99(63(7)8)127(200)159-89(120(193)149-80(47-71-36-38-73(171)39-37-71)112(185)147-78(33-26-44-137-131(135)136)108(181)142-70(15)106(179)164-102(66(11)18-3)129(202)166-45-27-34-92(166)123(196)157-86)59-207-209-61-91(122(195)163-101(65(10)17-2)128(201)154-83(53-168)115(188)143-68(13)104(177)141-69(14)105(178)162-100)158-124(197)93-35-28-46-167(93)130(203)103(67(12)19-4)165-114(187)81(151-126(199)98(62(5)6)161-121(90)194)48-72-50-138-75-30-21-20-29-74(72)75/h20-21,29-30,36-39,50,62-70,76-93,98-103,138,168-171H,16-19,22-28,31-35,40-49,51-61,132-133H2,1-15H3,(H2,134,172)(H,139,180)(H,140,198)(H,141,177)(H,142,181)(H,143,188)(H,144,173)(H,145,174)(H,146,186)(H,147,185)(H,148,192)(H,149,193)(H,150,182)(H,151,199)(H,152,183)(H,153,191)(H,154,201)(H,155,190)(H,156,189)(H,157,196)(H,158,197)(H,159,200)(H,160,184)(H,161,194)(H,162,178)(H,163,195)(H,164,179)(H,165,187)(H,175,176)(H4,135,136,137)/t64-,65-,66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,98-,99-,100-,101-,102-,103-/m0/s1
• InChI Key: GKMYQVYOZWLZEC-SOLBYISXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃₁H₂₀₄N₃₆O₃₆S₆
• Molecular Weight: 3051.60 g/mol
• Exact Mass: 3050.3596788 g/mol
• Topological Polar Surface Area (TPSA): 1360.00 Ų
• XlogP: 4.20

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
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.53%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	98.84%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.02%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.74%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.11%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.82%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.55%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.32%	96.90%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.26%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.90%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.58%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	91.45%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.33%	91.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.91%	95.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.72%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.67%	99.23%
CHEMBL2535	P11166	Glucose transporter	89.62%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.41%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.48%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.12%	91.81%
CHEMBL217	P14416	Dopamine D2 receptor	86.59%	95.62%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.51%	85.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.42%	96.21%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.41%	96.37%
CHEMBL1293287	P14735	Insulin-degrading enzyme	85.57%	88.10%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.40%	92.32%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.77%	88.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.67%	96.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.78%	95.50%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.74%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.56%	95.50%
CHEMBL1902	P62942	FK506-binding protein 1A	80.92%	97.05%
CHEMBL4208	P20618	Proteasome component C5	80.37%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.33%	94.00%

Plants that contains it

• Palicourea lasiantha

Cross-Links

• PubChem: 163079362
• LOTUS: LTS0222127
• wikiData: Q105010161