PlantaeDB Logo
Login Sign-up

Flesusid B

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

Top
Internal ID af7e66e3-6894-48ce-b687-786d89c1057b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H94N18O16/c1-24(2)20-33(67-46(80)32(16-17-36(55)73)64-42(76)28(9)63-50(84)40(26(5)6)71-49(83)39(25(3)4)61-23-72)47(81)68-34(21-37(56)74)48(82)66-30(14-11-12-18-54)45(79)65-31(15-13-19-60-53(58)59)44(78)62-29(10)43(77)70-41(27(7)8)51(85)69-35(52(86)87)22-38(57)75/h23-35,39-41H,11-22,54H2,1-10H3,(H2,55,73)(H2,56,74)(H2,57,75)(H,61,72)(H,62,78)(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,80)(H,68,81)(H,69,85)(H,70,77)(H,71,83)(H,86,87)(H4,58,59,60)/t28-,29+,30+,31-,32+,33+,34-,35+,39-,40-,41-/m1/s1
InChI Key QFGDXNUCNQQQKX-CGOOOKLZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H94N18O16
Molecular Weight 1239.40 g/mol
Exact Mass 1238.70951898 g/mol
Topological Polar Surface Area (TPSA) 577.00 Ų
XlogP -6.70
Atomic LogP (AlogP) -6.71
H-Bond Acceptor 17
H-Bond Donor 18
Rotatable Bonds 43

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Flesusid B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6218 62.18%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6773 67.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9280 92.80%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8329 83.29%
CYP3A4 substrate + 0.6679 66.79%
CYP2C9 substrate + 0.5936 59.36%
CYP2D6 substrate - 0.8230 82.30%
CYP3A4 inhibition - 0.9164 91.64%
CYP2C9 inhibition - 0.8575 85.75%
CYP2C19 inhibition - 0.8084 80.84%
CYP2D6 inhibition - 0.9010 90.10%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition - 0.5971 59.71%
CYP inhibitory promiscuity - 0.9858 98.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6556 65.56%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.8963 89.63%
Skin irritation - 0.8037 80.37%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6907 69.07%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5414 54.14%
skin sensitisation - 0.8529 85.29%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity - 0.5719 57.19%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.7672 76.72%
Acute Oral Toxicity (c) III 0.6269 62.69%
Estrogen receptor binding + 0.6908 69.08%
Androgen receptor binding + 0.7063 70.63%
Thyroid receptor binding + 0.5832 58.32%
Glucocorticoid receptor binding + 0.6291 62.91%
Aromatase binding + 0.7465 74.65%
PPAR gamma + 0.7398 73.98%
Honey bee toxicity - 0.8091 80.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.6807 68.07%

Targets

Top

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
CHEMBL3837 P07711 Cathepsin L 99.16% 96.61%
CHEMBL2581 P07339 Cathepsin D 98.36% 98.95%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 98.31% 98.94%
CHEMBL4040 P28482 MAP kinase ERK2 97.91% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.84% 93.56%
CHEMBL3776 Q14790 Caspase-8 97.61% 97.06%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 97.53% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.41% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.24% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 95.72% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.48% 98.05%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.00% 97.23%
CHEMBL4801 P29466 Caspase-1 94.88% 96.85%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.81% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.30% 90.17%
CHEMBL236 P41143 Delta opioid receptor 94.14% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.86% 93.00%
CHEMBL4822 P56817 Beta-secretase 1 92.59% 97.35%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.22% 96.47%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 92.19% 96.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.02% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 91.02% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.86% 100.00%
CHEMBL3308 P55212 Caspase-6 88.87% 97.56%
CHEMBL3018 Q9Y5Y6 Matriptase 88.69% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 88.41% 90.20%
CHEMBL3176 O43603 Galanin receptor 2 88.13% 98.89%
CHEMBL230 P35354 Cyclooxygenase-2 87.23% 89.63%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.98% 93.10%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.74% 95.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.71% 90.71%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.70% 92.32%
CHEMBL3468 P55210 Caspase-7 86.58% 95.68%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.21% 95.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.85% 88.42%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 85.10% 95.20%
CHEMBL5028 O14672 ADAM10 83.64% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.52% 89.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.48% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.16% 96.37%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.94% 95.56%
CHEMBL2885 P07451 Carbonic anhydrase III 82.61% 87.45%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 81.99% 98.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.59% 85.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.41% 97.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.41% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.71% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 80.68% 95.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.38% 94.66%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 80.22% 99.77%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.15% 92.80%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 80.01% 96.53%

Plants that contains it

Top
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

Top
PubChem 146682178
LOTUS LTS0219499
wikiData Q105219540