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Apramide 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 3a1e0f8d-ed6f-4635-8954-d35780a39c9b
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-ynoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H82N8O8S/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/h1,25-29,32,34-38,41-46H,17-24,30-31,33H2,2-15H3/t37-,38+,41+,42+,43+,44+,45+,46+/m1/s1
InChI Key OXCWFJNLZMQXRO-GKMPNBHNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C54H82N8O8S
Molecular Weight 1003.30 g/mol
Exact Mass 1002.59763278 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.00
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 23

Synonyms

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CHEMBL455482
SCHEMBL16431746
DTXSID201047384

2D Structure

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2D Structure of Apramide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8870 88.70%
Caco-2 - 0.8574 85.74%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6170 61.70%
OATP2B1 inhibitior - 0.8556 85.56%
OATP1B1 inhibitior + 0.8531 85.31%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9492 94.92%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.8060 80.60%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.8326 83.26%
CYP3A4 inhibition + 0.8767 87.67%
CYP2C9 inhibition + 0.6516 65.16%
CYP2C19 inhibition + 0.5803 58.03%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.7587 75.87%
CYP2C8 inhibition + 0.6811 68.11%
CYP inhibitory promiscuity + 0.7428 74.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6466 64.66%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7768 77.68%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7754 77.54%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8139 81.39%
Acute Oral Toxicity (c) III 0.6702 67.02%
Estrogen receptor binding + 0.8052 80.52%
Androgen receptor binding + 0.7530 75.30%
Thyroid receptor binding + 0.6398 63.98%
Glucocorticoid receptor binding + 0.7287 72.87%
Aromatase binding + 0.6482 64.82%
PPAR gamma + 0.7831 78.31%
Honey bee toxicity - 0.7231 72.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9809 98.09%

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 99.82% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.31% 98.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 96.80% 90.24%
CHEMBL221 P23219 Cyclooxygenase-1 95.12% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.92% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.54% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.49% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.32% 99.17%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 92.27% 92.86%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.14% 93.10%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.10% 99.18%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.00% 97.53%
CHEMBL4208 P20618 Proteasome component C5 90.45% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.55% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.44% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.38% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.00% 95.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.17% 91.65%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.54% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 84.15% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.14% 94.33%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 83.44% 87.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.13% 94.66%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.12% 95.34%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.97% 91.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.75% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.66% 96.25%
CHEMBL2514 O95665 Neurotensin receptor 2 81.53% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 81.43% 92.97%
CHEMBL2535 P11166 Glucose transporter 80.39% 98.75%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 80.16% 98.00%

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 10724698
LOTUS LTS0151034
wikiData Q77371606