Divamide B

Details

• Internal ID: 020d3ccd-d7fe-4c00-917c-b581ed264be3
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: [(2S)-1-[[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontan-44-yl]amino]-4-carboxy-1-oxobutan-2-yl]-trimethylazanium
• InChI: InChI=1S/C79H127N21O29S3/c1-14-33(3)53-72(120)90-47-32-132-39(9)57-77(125)91-46-31-131-38(8)56(75(123)84-36(6)62(110)93-53)96-73(121)54(34(4)15-2)94-69(117)48-20-18-24-99(48)51(105)27-82-63(111)43(28-101)88-64(112)42(86-67(46)115)25-80-23-17-16-19-41(78(126)127)85-76(124)58(97-74(122)55(37(7)103)92-50(104)26-81-71(119)59(98-68(47)116)60(108)79(128)129)40(10)130-30-45(89-70(118)49(100(11,12)13)21-22-52(106)107)66(114)83-35(5)61(109)87-44(29-102)65(113)95-57/h33-49,53-60,80,101-103,108H,14-32H2,1-13H3,(H20-,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,104,106,107,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/t33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-,56+,57+,58+,59-,60+/m0/s1
• InChI Key: BXUPAXDHRCWPIU-CIDQOVMCSA-O
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₂₈N₂₁O₂₉S₃+
• Molecular Weight: 1932.20 g/mol
• Exact Mass: 1930.8348957 g/mol
• Topological Polar Surface Area (TPSA): 825.00 Ų
• XlogP: -7.10

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	99.51%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL236	P41143	Delta opioid receptor	98.26%	99.35%
CHEMBL220	P22303	Acetylcholinesterase	98.25%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.08%	93.10%
CHEMBL4071	P08311	Cathepsin G	97.86%	94.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	97.10%	95.50%
CHEMBL4040	P28482	MAP kinase ERK2	96.79%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.71%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.92%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.36%	90.17%
CHEMBL2443	P49862	Kallikrein 7	95.28%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.26%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	94.49%	96.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.19%	90.08%
CHEMBL1801	P00747	Plasminogen	94.03%	92.44%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.98%	98.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.86%	96.31%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	93.54%	96.11%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	92.84%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.83%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.78%	94.45%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.74%	91.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.48%	96.47%
CHEMBL228	P31645	Serotonin transporter	92.34%	95.51%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	92.30%	97.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.37%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.48%	93.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.33%	91.71%
CHEMBL237	P41145	Kappa opioid receptor	90.29%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.15%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.13%	93.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.02%	94.66%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	88.91%	94.55%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.89%	99.23%
CHEMBL1075317	P61964	WD repeat-containing protein 5	88.86%	96.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.50%	93.56%
CHEMBL255	P29275	Adenosine A2b receptor	88.35%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.21%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.12%	95.58%
CHEMBL206	P03372	Estrogen receptor alpha	87.48%	97.64%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.39%	96.61%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.37%	89.50%
CHEMBL222	P23975	Norepinephrine transporter	87.36%	96.06%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.72%	99.18%
CHEMBL3524	P56524	Histone deacetylase 4	86.50%	92.97%
CHEMBL1902	P62942	FK506-binding protein 1A	85.59%	97.05%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.94%	90.93%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.49%	92.12%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.32%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.86%	99.17%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.67%	98.24%
CHEMBL2474	P53582	Methionine aminopeptidase 1	83.62%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.62%	98.75%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	83.58%	98.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.14%	94.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	82.44%	96.67%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.22%	90.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.81%	93.04%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	81.78%	94.36%
CHEMBL3384	Q16512	Protein kinase N1	81.75%	80.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.79%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.02%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131801638
• LOTUS: LTS0064899
• wikiData: Q104948411