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Bananamide 1

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 7226a20a-0787-4a3f-8e8d-8aaf21b43199
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[9-(3-amino-3-oxopropyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILES (Canonical) CCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)C)O
SMILES (Isomeric) CCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)C)O
InChI InChI=1S/C55H97N9O14/c1-13-14-15-16-17-18-19-20-36(65)28-45(67)57-38(23-30(2)3)49(71)61-42(29-46(68)69)53(75)64-47-35(12)78-55(77)43(27-34(10)11)63-52(74)40(25-32(6)7)59-48(70)37(21-22-44(56)66)58-50(72)39(24-31(4)5)60-51(73)41(26-33(8)9)62-54(47)76/h30-43,47,65H,13-29H2,1-12H3,(H2,56,66)(H,57,67)(H,58,72)(H,59,70)(H,60,73)(H,61,71)(H,62,76)(H,63,74)(H,64,75)(H,68,69)
InChI Key GYCIEQDBVMJGTO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H97N9O14
Molecular Weight 1108.40 g/mol
Exact Mass 1107.71549880 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bananamide 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5249 52.49%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4860 48.60%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.8292 82.92%
OATP1B3 inhibitior + 0.8794 87.94%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.9510 95.10%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.8823 88.23%
CYP3A4 substrate + 0.6836 68.36%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8621 86.21%
CYP3A4 inhibition - 0.6138 61.38%
CYP2C9 inhibition - 0.9281 92.81%
CYP2C19 inhibition - 0.9180 91.80%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.9239 92.39%
CYP2C8 inhibition + 0.5335 53.35%
CYP inhibitory promiscuity - 0.9802 98.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6483 64.83%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7822 78.22%
Skin corrosion - 0.9263 92.63%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3739 37.39%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8679 86.79%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.5912 59.12%
Acute Oral Toxicity (c) III 0.7069 70.69%
Estrogen receptor binding + 0.7854 78.54%
Androgen receptor binding + 0.6781 67.81%
Thyroid receptor binding - 0.4929 49.29%
Glucocorticoid receptor binding + 0.6286 62.86%
Aromatase binding + 0.6723 67.23%
PPAR gamma + 0.7669 76.69%
Honey bee toxicity - 0.8058 80.58%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5865 58.65%
Fish aquatic toxicity + 0.6885 68.85%

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 99.79% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.75% 96.61%
CHEMBL3468 P55210 Caspase-7 98.96% 95.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.38% 99.17%
CHEMBL4801 P29466 Caspase-1 98.15% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.95% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 97.51% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.42% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.33% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.22% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.12% 92.08%
CHEMBL221 P23219 Cyclooxygenase-1 96.11% 90.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.04% 90.24%
CHEMBL236 P41143 Delta opioid receptor 94.70% 99.35%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 94.20% 91.81%
CHEMBL1255126 O15151 Protein Mdm4 93.81% 90.20%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.45% 98.05%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.23% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.42% 97.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.01% 100.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 90.93% 96.11%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.63% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.61% 90.71%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 90.36% 92.32%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.76% 95.00%
CHEMBL2334 P42574 Caspase-3 89.62% 98.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.59% 96.90%
CHEMBL3776 Q14790 Caspase-8 88.91% 97.06%
CHEMBL2514 O95665 Neurotensin receptor 2 88.35% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.87% 97.29%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.69% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.02% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.93% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.11% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.71% 97.25%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.90% 88.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.89% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.83% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.35% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.73% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.69% 91.19%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 82.69% 95.20%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.12% 92.29%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 82.04% 85.00%

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 145720621
LOTUS LTS0140278
wikiData Q104167594