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Oscillapeptin G

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 c519caa2-25ec-44af-839b-cd5556d3a235
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H77N9O17/c1-8-27(4)42-53(78)79-29(6)43(60-46(71)35(19-21-40(54)68)55-45(70)34(56-49(74)39(67)25-63)18-13-30-9-14-32(65)15-10-30)50(75)58-37(23-26(2)3)47(72)57-36-20-22-41(69)62(51(36)76)44(28(5)64)52(77)61(7)38(48(73)59-42)24-31-11-16-33(66)17-12-31/h9-12,14-17,26-29,34-39,41-44,63-67,69H,8,13,18-25H2,1-7H3,(H2,54,68)(H,55,70)(H,56,74)(H,57,72)(H,58,75)(H,59,73)(H,60,71)/t27?,28?,29-,34+,35+,36+,37+,38+,39-,41-,42+,43+,44+/m1/s1
InChI Key QLOMTVNWPCVFDT-ZWQHHCIOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C53H77N9O17
Molecular Weight 1112.20 g/mol
Exact Mass 1111.54374202 g/mol
Topological Polar Surface Area (TPSA) 406.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -2.64
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Oscillapeptin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7760 77.60%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4453 44.53%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8198 81.98%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8544 85.44%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate + 0.8920 89.20%
CYP3A4 substrate + 0.7394 73.94%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8414 84.14%
CYP3A4 inhibition - 0.7474 74.74%
CYP2C9 inhibition - 0.8862 88.62%
CYP2C19 inhibition - 0.8778 87.78%
CYP2D6 inhibition - 0.8895 88.95%
CYP1A2 inhibition - 0.9142 91.42%
CYP2C8 inhibition + 0.7497 74.97%
CYP inhibitory promiscuity - 0.9840 98.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6315 63.15%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.7872 78.72%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.5708 57.08%
Human Ether-a-go-go-Related Gene inhibition - 0.3652 36.52%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6090 60.90%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6673 66.73%
Acute Oral Toxicity (c) III 0.6674 66.74%
Estrogen receptor binding + 0.7534 75.34%
Androgen receptor binding + 0.7276 72.76%
Thyroid receptor binding + 0.5856 58.56%
Glucocorticoid receptor binding + 0.6510 65.10%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.8077 80.77%
Honey bee toxicity - 0.6593 65.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.4092 40.92%

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%
CHEMBL4040 P28482 MAP kinase ERK2 99.81% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL3837 P07711 Cathepsin L 98.28% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.00% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.95% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.10% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.85% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.68% 90.08%
CHEMBL4072 P07858 Cathepsin B 94.44% 93.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.64% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.30% 91.11%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 92.03% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.48% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.27% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.21% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.10% 95.00%
CHEMBL2000 P03952 Plasma kallikrein 90.82% 93.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.03% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.39% 97.25%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 89.29% 85.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.26% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.19% 97.64%
CHEMBL2514 O95665 Neurotensin receptor 2 88.55% 100.00%
CHEMBL1949 P62937 Cyclophilin A 87.93% 98.57%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.91% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.65% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 87.58% 98.59%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.51% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.06% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.82% 83.10%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.73% 89.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.73% 88.42%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.51% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 85.37% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.23% 96.47%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.00% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.51% 96.90%
CHEMBL236 P41143 Delta opioid receptor 83.10% 99.35%
CHEMBL226 P30542 Adenosine A1 receptor 82.88% 95.93%
CHEMBL206 P03372 Estrogen receptor alpha 82.52% 97.64%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.77% 96.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.73% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.37% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.24% 92.88%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.96% 98.46%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.54% 97.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.53% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.50% 100.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.28% 96.31%

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 139588293
LOTUS LTS0085718
wikiData Q105223691