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Apramide F

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 b4a25266-a317-490f-97ee-f05392594576
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2R)-2-methyloct-7-enoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H84N8O8S/c1-16-17-18-19-22-37(8)48(63)56(10)38(9)49(64)58(12)46(36(6)7)54(69)62-31-21-24-42(62)50(65)59(13)45(35(4)5)53(68)60(14)44(34(2)3)52(67)57(11)43(33-39-25-27-40(70-15)28-26-39)51(66)61-30-20-23-41(61)47-55-29-32-71-47/h16,25-29,32,34-38,41-46H,1,17-24,30-31,33H2,2-15H3/t37-,38+,41+,42+,43+,44+,45+,46+/m1/s1
InChI Key BBXBRYOECNAMNU-GKMPNBHNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C54H84N8O8S
Molecular Weight 1005.40 g/mol
Exact Mass 1004.61328284 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 6.55
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 24

Synonyms

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CHEMBL505638
SCHEMBL17583514
DTXSID101046640

2D Structure

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2D Structure of Apramide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9244 92.44%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6194 61.94%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8529 85.29%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.8413 84.13%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9222 92.22%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate + 0.7982 79.82%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.8339 83.39%
CYP3A4 inhibition + 0.8931 89.31%
CYP2C9 inhibition + 0.6006 60.06%
CYP2C19 inhibition + 0.5406 54.06%
CYP2D6 inhibition - 0.8970 89.70%
CYP1A2 inhibition - 0.7747 77.47%
CYP2C8 inhibition + 0.6775 67.75%
CYP inhibitory promiscuity + 0.7044 70.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6178 61.78%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9080 90.80%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7732 77.32%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8609 86.09%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8343 83.43%
Acute Oral Toxicity (c) III 0.6703 67.03%
Estrogen receptor binding + 0.8232 82.32%
Androgen receptor binding + 0.7593 75.93%
Thyroid receptor binding + 0.6449 64.49%
Glucocorticoid receptor binding + 0.7543 75.43%
Aromatase binding + 0.6474 64.74%
PPAR gamma + 0.7902 79.02%
Honey bee toxicity - 0.7061 70.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9939 99.39%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.28% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 96.39% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.21% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.72% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.54% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.20% 98.33%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 94.07% 92.86%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.55% 99.18%
CHEMBL4208 P20618 Proteasome component C5 92.04% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.07% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.49% 94.45%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.13% 94.66%
CHEMBL221 P23219 Cyclooxygenase-1 88.88% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.75% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.93% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.88% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.73% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.13% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.83% 96.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.81% 92.97%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.53% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.59% 94.33%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.98% 91.65%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.22% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.11% 91.03%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.92% 87.50%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.48% 91.43%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.48% 97.47%
CHEMBL2514 O95665 Neurotensin receptor 2 82.00% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.04% 97.64%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.43% 93.81%

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 10819827
LOTUS LTS0089112
wikiData Q77509656