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Taxlllaid 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 c4f6d8a1-2ae6-4d1c-8cef-78ab9e980de7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(5-methylhexanoylamino)butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H75N7O10/c1-21(2)15-14-16-33(50)48-34(28(13)49)40(56)42-26(11)35(51)44-30(18-23(5)6)37(53)46-32(20-25(9)10)39(55)47-31(19-24(7)8)38(54)45-29(17-22(3)4)36(52)43-27(12)41(57)58/h21-32,34,49H,14-20H2,1-13H3,(H,42,56)(H,43,52)(H,44,51)(H,45,54)(H,46,53)(H,47,55)(H,48,50)(H,57,58)/t26-,27-,28+,29-,30-,31+,32+,34-/m0/s1
InChI Key RHOHSEZOJCRMKX-CSACJKOTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H75N7O10
Molecular Weight 826.10 g/mol
Exact Mass 825.55754161 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Taxlllaid F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5230 52.30%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6837 68.37%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.9353 93.53%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8822 88.22%
BSEP inhibitior + 0.5674 56.74%
P-glycoprotein inhibitior + 0.7162 71.62%
P-glycoprotein substrate + 0.7211 72.11%
CYP3A4 substrate + 0.5442 54.42%
CYP2C9 substrate + 0.6182 61.82%
CYP2D6 substrate - 0.8562 85.62%
CYP3A4 inhibition - 0.8557 85.57%
CYP2C9 inhibition - 0.8693 86.93%
CYP2C19 inhibition - 0.8957 89.57%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.9105 91.05%
CYP2C8 inhibition - 0.9210 92.10%
CYP inhibitory promiscuity - 0.9439 94.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6931 69.31%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8471 84.71%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4713 47.13%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9256 92.56%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.6192 61.92%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.6429 64.29%
Acute Oral Toxicity (c) III 0.6944 69.44%
Estrogen receptor binding + 0.7562 75.62%
Androgen receptor binding - 0.4948 49.48%
Thyroid receptor binding + 0.5249 52.49%
Glucocorticoid receptor binding + 0.5920 59.20%
Aromatase binding + 0.6484 64.84%
PPAR gamma + 0.6457 64.57%
Honey bee toxicity - 0.9143 91.43%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.6256 62.56%

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 99.41% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.28% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 97.33% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.28% 93.56%
CHEMBL3837 P07711 Cathepsin L 96.51% 96.61%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.99% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.86% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.92% 98.05%
CHEMBL3308 P55212 Caspase-6 91.60% 97.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.78% 96.00%
CHEMBL3776 Q14790 Caspase-8 90.75% 97.06%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.58% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.40% 96.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.22% 92.29%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.80% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 89.65% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.60% 98.33%
CHEMBL236 P41143 Delta opioid receptor 88.25% 99.35%
CHEMBL237 P41145 Kappa opioid receptor 87.97% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.62% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.04% 100.00%
CHEMBL3176 O43603 Galanin receptor 2 85.73% 98.89%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 85.38% 98.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.47% 96.90%
CHEMBL1255126 O15151 Protein Mdm4 83.83% 90.20%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.81% 97.86%
CHEMBL4040 P28482 MAP kinase ERK2 82.38% 83.82%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.37% 93.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.92% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.14% 95.89%

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 122205191
LOTUS LTS0109914
wikiData Q75066983