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Bananamide 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 fdcf05ba-d9b3-46be-823d-d157da49587a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[3-butan-2-yl-9-(hydroxymethyl)-19-methyl-6,12,15-tris(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H90N8O14/c1-13-15-16-17-18-19-33(61)24-40(62)52-34(20-27(3)4)44(65)55-38(25-41(63)64)48(69)59-43-32(12)73-51(72)42(31(11)14-2)58-47(68)37(23-30(9)10)54-49(70)39(26-60)57-46(67)35(21-28(5)6)53-45(66)36(22-29(7)8)56-50(43)71/h27-39,42-43,60-61H,13-26H2,1-12H3,(H,52,62)(H,53,66)(H,54,70)(H,55,65)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,63,64)
InChI Key UTOABZPUTYPEOH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H90N8O14
Molecular Weight 1039.30 g/mol
Exact Mass 1038.65764957 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 1.62
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bananamide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5481 54.81%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6027 60.27%
OATP2B1 inhibitior - 0.7258 72.58%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior + 0.8773 87.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8969 89.69%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.8777 87.77%
CYP3A4 substrate + 0.6830 68.30%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8672 86.72%
CYP3A4 inhibition - 0.6221 62.21%
CYP2C9 inhibition - 0.9334 93.34%
CYP2C19 inhibition - 0.9355 93.55%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.9438 94.38%
CYP2C8 inhibition + 0.5361 53.61%
CYP inhibitory promiscuity - 0.9848 98.48%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4408 44.08%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5422 54.22%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7747 77.47%
Acute Oral Toxicity (c) III 0.6986 69.86%
Estrogen receptor binding + 0.8079 80.79%
Androgen receptor binding + 0.6543 65.43%
Thyroid receptor binding + 0.5187 51.87%
Glucocorticoid receptor binding + 0.6142 61.42%
Aromatase binding + 0.6518 65.18%
PPAR gamma + 0.7506 75.06%
Honey bee toxicity - 0.7993 79.93%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5624 56.24%
Fish aquatic toxicity + 0.6458 64.58%

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 99.82% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.53% 96.61%
CHEMBL4801 P29466 Caspase-1 98.37% 96.85%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.01% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.92% 93.56%
CHEMBL3468 P55210 Caspase-7 97.75% 95.68%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.56% 92.08%
CHEMBL3776 Q14790 Caspase-8 94.86% 97.06%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.30% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.98% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.96% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.67% 96.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 93.25% 90.24%
CHEMBL230 P35354 Cyclooxygenase-2 93.19% 89.63%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.38% 98.05%
CHEMBL1255126 O15151 Protein Mdm4 90.96% 90.20%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.85% 90.93%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.32% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.77% 97.29%
CHEMBL236 P41143 Delta opioid receptor 89.50% 99.35%
CHEMBL2334 P42574 Caspase-3 89.36% 98.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.98% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.60% 90.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.26% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.05% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.97% 90.08%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.99% 97.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.63% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 86.04% 98.10%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.80% 95.00%
CHEMBL4072 P07858 Cathepsin B 85.73% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 85.28% 90.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.05% 92.29%
CHEMBL2514 O95665 Neurotensin receptor 2 83.97% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.42% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.31% 97.64%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.82% 96.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.49% 93.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.47% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.12% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.73% 99.23%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.34% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.41% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.36% 91.19%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.34% 92.32%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.18% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.15% 94.66%

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 146682667
LOTUS LTS0086476
wikiData Q105278917