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Largamide D oxazolidine

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 b3e4760d-abbf-440e-9b28-81f8aa279088
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-[[(1S,4S,7S,10R,11S,14S,17S,20R,22S)-4-[(3-bromo-4-hydroxyphenyl)methyl]-3,10,22-trimethyl-14-(2-methylpropyl)-2,5,8,12,15,24-hexaoxo-7-propan-2-yl-9,21-dioxa-3,6,13,16,23-pentazatricyclo[15.5.2.020,23]tetracosan-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H80BrN9O16/c1-26(2)22-38-49(73)60-37-19-21-42-66(54(37)78)46(31(9)81-42)55(79)65(10)39(24-33-16-20-40(69)35(57)23-33)50(74)63-44(28(5)6)56(80)82-30(8)45(53(77)61-38)64-52(76)43(27(3)4)62-47(71)29(7)58-48(72)36(59-51(75)41(70)25-67)13-11-12-32-14-17-34(68)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-70H,11-13,19,21-22,24-25H2,1-10H3,(H,58,72)(H,59,75)(H,60,73)(H,61,77)(H,62,71)(H,63,74)(H,64,76)/t29-,30+,31-,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1
InChI Key ACEYNJYKEXLTFZ-XQVAVGLYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C56H80BrN9O16
Molecular Weight 1215.20 g/mol
Exact Mass 1213.49064 g/mol
Topological Polar Surface Area (TPSA) 361.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 0.06
H-Bond Acceptor 16
H-Bond Donor 11
Rotatable Bonds 19

Synonyms

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DTXSID201046198

2D Structure

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2D Structure of Largamide D oxazolidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6072 60.72%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4236 42.36%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8150 81.50%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8885 88.85%
CYP3A4 substrate + 0.7489 74.89%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.8310 83.10%
CYP3A4 inhibition - 0.8646 86.46%
CYP2C9 inhibition - 0.7634 76.34%
CYP2C19 inhibition - 0.8091 80.91%
CYP2D6 inhibition - 0.8632 86.32%
CYP1A2 inhibition - 0.8768 87.68%
CYP2C8 inhibition + 0.7977 79.77%
CYP inhibitory promiscuity - 0.7969 79.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5485 54.85%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7771 77.71%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6821 68.21%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5446 54.46%
skin sensitisation - 0.8682 86.82%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7379 73.79%
Acute Oral Toxicity (c) III 0.6028 60.28%
Estrogen receptor binding + 0.7366 73.66%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding + 0.6593 65.93%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding + 0.6720 67.20%
PPAR gamma + 0.8214 82.14%
Honey bee toxicity - 0.6539 65.39%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9061 90.61%

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 99.87% 98.95%
CHEMBL4072 P07858 Cathepsin B 99.60% 93.67%
CHEMBL4040 P28482 MAP kinase ERK2 99.59% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 99.19% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.07% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.59% 94.45%
CHEMBL236 P41143 Delta opioid receptor 97.58% 99.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 97.34% 85.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 97.24% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.95% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 96.72% 92.88%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.89% 90.93%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.89% 97.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.83% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.78% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.31% 94.66%
CHEMBL1937 Q92769 Histone deacetylase 2 94.06% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.18% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.04% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.91% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.70% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 92.08% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.61% 82.38%
CHEMBL2000 P03952 Plasma kallikrein 91.57% 93.92%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.47% 89.67%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 91.20% 100.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.02% 96.31%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.70% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.60% 90.71%
CHEMBL283 P08254 Matrix metalloproteinase 3 90.31% 97.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.96% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.04% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.92% 85.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.11% 97.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.05% 99.15%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.90% 100.00%
CHEMBL1949 P62937 Cyclophilin A 87.85% 98.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.84% 97.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.82% 92.29%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.99% 92.12%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.27% 88.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.19% 88.42%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.03% 98.33%
CHEMBL226 P30542 Adenosine A1 receptor 85.37% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.21% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.95% 95.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.92% 95.83%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.38% 96.37%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.31% 89.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.56% 95.34%
CHEMBL340 P08684 Cytochrome P450 3A4 82.26% 91.19%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.43% 93.10%
CHEMBL242 Q92731 Estrogen receptor beta 81.31% 98.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.68% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.55% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.42% 100.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.12% 96.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586409
LOTUS LTS0212041
wikiData Q77505942