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Mannopeptimycin delta

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d0c4933e-7854-49a7-9d2b-5e1c03035004
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [(2R,3S,4S,5R,6R)-2-[(2R,3S,4R,5S,6R)-6-[4-[[(2R,8R,11S,17S)-5-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-hydroxymethyl]-8-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-42(81)32(20-74)94-57(47(49)86)97-48-33(21-75)95-56(46(85)44(48)83)92-26-11-9-24(10-12-26)14-27-51(88)69-37(39(78)28-15-63-58(60)67-28)54(91)70-38(40(79)30-16-64-59(61)71(30)55-45(84)43(82)41(80)31(19-73)93-55)53(90)66-29(18-72)50(87)62-17-34(76)68-36(52(89)65-27)23(3)25-7-5-4-6-8-25/h4-12,22-23,27-33,36-49,55-57,72-75,78-86H,13-21H2,1-3H3,(H2,61,64)(H,62,87)(H,65,89)(H,66,90)(H,68,76)(H,69,88)(H,70,91)(H3,60,63,67)/t23-,27+,28-,29-,30-,31+,32+,33+,36-,37?,38+,39-,40-,41+,42+,43-,44+,45-,46-,47-,48+,49-,55-,56-,57+/m0/s1
InChI Key RDNRSBATEDWAIA-MLAUZXNOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C59H86N12O26
Molecular Weight 1379.40 g/mol
Exact Mass 1378.57762089 g/mol
Topological Polar Surface Area (TPSA) 602.00 Ų
XlogP -7.20
Atomic LogP (AlogP) -12.01
H-Bond Acceptor 32
H-Bond Donor 22
Rotatable Bonds 20

Synonyms

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CHEBI:203537

2D Structure

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2D Structure of Mannopeptimycin delta

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5276 52.76%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Lysosomes 0.5598 55.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8366 83.66%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9627 96.27%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8185 81.85%
CYP3A4 substrate + 0.7489 74.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.8225 82.25%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8391 83.91%
CYP2D6 inhibition - 0.8707 87.07%
CYP1A2 inhibition - 0.8860 88.60%
CYP2C8 inhibition + 0.7971 79.71%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5766 57.66%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7676 76.76%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7370 73.70%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8316 83.16%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9483 94.83%
Acute Oral Toxicity (c) III 0.5933 59.33%
Estrogen receptor binding + 0.5400 54.00%
Androgen receptor binding + 0.7405 74.05%
Thyroid receptor binding + 0.7757 77.57%
Glucocorticoid receptor binding + 0.8211 82.11%
Aromatase binding + 0.7361 73.61%
PPAR gamma + 0.7748 77.48%
Honey bee toxicity - 0.6259 62.59%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.7937 79.37%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.94% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.62% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.11% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.15% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.37% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 92.24% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.68% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.40% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 91.16% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.14% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.11% 94.00%
CHEMBL1801 P00747 Plasminogen 90.66% 92.44%
CHEMBL4447 Q9Y337 Kallikrein 5 90.00% 87.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.97% 99.15%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.86% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.05% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.56% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.91% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 86.37% 94.73%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.30% 94.66%
CHEMBL4422 O14842 Free fatty acid receptor 1 85.47% 93.33%
CHEMBL4208 P20618 Proteasome component C5 84.98% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.48% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.28% 89.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.97% 97.64%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.57% 97.86%
CHEMBL4071 P08311 Cathepsin G 81.99% 94.64%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.66% 97.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139584936
LOTUS LTS0170021
wikiData Q77378567