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Mirabimide B

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 1c3939a5-2884-46ce-8ab2-a588fb7b8820
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]amino]-3-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-4-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54N4O7/c1-12-21(8)28(43-32(41)23(34(9)10)16-18(2)3)29(38)33-26(19(4)5)31(40)35-15-13-14-22(35)30(39)36-25(37)17-24(42-11)27(36)20(6)7/h17-23,26-28H,12-16H2,1-11H3,(H,33,38)/t21-,22+,23-,26-,27+,28-/m0/s1
InChI Key DMUKYVSONYODRF-IINHIXHCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54N4O7
Molecular Weight 606.80 g/mol
Exact Mass 606.39925007 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 8
H-Bond Donor 1
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]amino]-3-methyl-1-oxopentan-2-yl] (2S)-2-(dimethylamino)-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)amino)-3-methyl-1-oxopentan-2-yl) (2S)-2-(dimethylamino)-4-methylpentanoate
RefChem:159023
CHEBI:212646
DTXSID301047206

2D Structure

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2D Structure of Mirabimide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8234 82.34%
Caco-2 - 0.7524 75.24%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5305 53.05%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8525 85.25%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8685 86.85%
P-glycoprotein inhibitior + 0.7360 73.60%
P-glycoprotein substrate + 0.8024 80.24%
CYP3A4 substrate + 0.6959 69.59%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8166 81.66%
CYP3A4 inhibition - 0.9248 92.48%
CYP2C9 inhibition - 0.8801 88.01%
CYP2C19 inhibition - 0.8445 84.45%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.8540 85.40%
CYP2C8 inhibition - 0.5754 57.54%
CYP inhibitory promiscuity - 0.9449 94.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5688 56.88%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.7760 77.60%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6925 69.25%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7966 79.66%
Acute Oral Toxicity (c) III 0.6946 69.46%
Estrogen receptor binding + 0.7525 75.25%
Androgen receptor binding + 0.6796 67.96%
Thyroid receptor binding + 0.5161 51.61%
Glucocorticoid receptor binding + 0.7027 70.27%
Aromatase binding + 0.6968 69.68%
PPAR gamma + 0.6419 64.19%
Honey bee toxicity - 0.8073 80.73%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8429 84.29%

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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.05% 97.25%
CHEMBL3837 P07711 Cathepsin L 97.75% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.64% 93.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.80% 98.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 93.78% 94.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.47% 95.89%
CHEMBL204 P00734 Thrombin 92.44% 96.01%
CHEMBL3691 Q13822 Autotaxin 91.29% 96.39%
CHEMBL3202 P48147 Prolyl endopeptidase 90.61% 90.65%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.48% 94.66%
CHEMBL4208 P20618 Proteasome component C5 90.31% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.25% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.97% 97.14%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.72% 97.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.69% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.12% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.07% 90.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.99% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 88.52% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.12% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.98% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.76% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.08% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.83% 97.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.80% 96.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.65% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.63% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 83.63% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.46% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.27% 99.17%
CHEMBL268 P43235 Cathepsin K 83.07% 96.85%
CHEMBL2535 P11166 Glucose transporter 82.88% 98.75%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.75% 96.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.36% 100.00%
CHEMBL283 P08254 Matrix metalloproteinase 3 82.34% 97.29%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.10% 99.18%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.94% 97.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.92% 93.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.89% 92.12%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.42% 96.38%

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 146683646
LOTUS LTS0246979
wikiData Q104985331