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Mirabimide D

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 c730c0c9-7421-4b64-b14a-cd9b0a24ddae
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name [(2S,3S)-1-[[(2S)-1-[(2R)-2-[(2R)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl] (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
SMILES (Canonical) CCC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2C(C(=CC2=O)OC)C(C)C)OC(=O)C(CC(C)C)N(C)C(=O)C
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N2[C@@H](C(=CC2=O)OC)C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)C
InChI InChI=1S/C34H56N4O8/c1-13-22(8)30(46-34(44)25(17-19(2)3)35(10)23(9)39)33(43)36(11)29(21(6)7)32(42)37-16-14-15-24(37)31(41)38-27(40)18-26(45-12)28(38)20(4)5/h18-22,24-25,28-30H,13-17H2,1-12H3/t22-,24+,25-,28+,29-,30-/m0/s1
InChI Key VMCRBPTYWASLCC-SLFXSCPESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56N4O8
Molecular Weight 648.80 g/mol
Exact Mass 648.40981476 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.24
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 14

Synonyms

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[(2S,3S)-1-[[(2S)-1-[(2R)-2-[(2R)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl] (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
((2S,3S)-1-(((2S)-1-((2R)-2-((2R)-3-methoxy-5-oxo-2-propan-2-yl-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)-methylamino)-3-methyl-1-oxopentan-2-yl) (2S)-2-(acetyl(methyl)amino)-4-methylpentanoate
RefChem:159025
CHEBI:212634
DTXSID901047680

2D Structure

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2D Structure of Mirabimide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8458 84.58%
Caco-2 - 0.7686 76.86%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6398 63.98%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8465 84.65%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.5758 57.58%
P-glycoprotein inhibitior + 0.7789 77.89%
P-glycoprotein substrate + 0.7841 78.41%
CYP3A4 substrate + 0.6943 69.43%
CYP2C9 substrate - 0.6056 60.56%
CYP2D6 substrate - 0.8871 88.71%
CYP3A4 inhibition - 0.8316 83.16%
CYP2C9 inhibition - 0.8133 81.33%
CYP2C19 inhibition - 0.7708 77.08%
CYP2D6 inhibition - 0.9116 91.16%
CYP1A2 inhibition - 0.8381 83.81%
CYP2C8 inhibition + 0.4903 49.03%
CYP inhibitory promiscuity - 0.8970 89.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5526 55.26%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.7764 77.64%
Skin corrosion - 0.9144 91.44%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6566 65.66%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8727 87.27%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8385 83.85%
Acute Oral Toxicity (c) III 0.7257 72.57%
Estrogen receptor binding + 0.7625 76.25%
Androgen receptor binding + 0.7117 71.17%
Thyroid receptor binding + 0.5148 51.48%
Glucocorticoid receptor binding + 0.7082 70.82%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.6507 65.07%
Honey bee toxicity - 0.7536 75.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8648 86.48%

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 99.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.34% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.21% 97.25%
CHEMBL3837 P07711 Cathepsin L 94.05% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.16% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.95% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.63% 97.09%
CHEMBL4208 P20618 Proteasome component C5 90.02% 90.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.02% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.94% 99.18%
CHEMBL237 P41145 Kappa opioid receptor 87.88% 98.10%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.72% 94.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.09% 95.89%
CHEMBL204 P00734 Thrombin 86.87% 96.01%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.33% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.15% 97.14%
CHEMBL3202 P48147 Prolyl endopeptidase 85.87% 90.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.11% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.84% 90.08%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.52% 96.25%
CHEMBL2514 O95665 Neurotensin receptor 2 83.80% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.40% 93.56%
CHEMBL268 P43235 Cathepsin K 83.08% 96.85%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.06% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.89% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 82.69% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 82.33% 90.17%
CHEMBL3691 Q13822 Autotaxin 81.63% 96.39%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.02% 90.24%

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 146683644
LOTUS LTS0192311
wikiData Q105288908