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Trichokonin V

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 29bc3703-7afa-4e98-9483-b4d834a785f2
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-(1-hydroxy-3-phenylpropan-2-yl)pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C87H144N22O23/c1-44(2)40-55(95-60(115)42-91-72(125)80(10,11)106-71(124)62(46(5)6)100-77(130)84(18,19)104-67(120)54(35-38-59(90)114)98-75(128)83(16,17)103-64(117)48(8)93-74(127)82(14,15)102-63(116)47(7)92-73(126)81(12,13)101-49(9)111)68(121)105-87(24,25)79(132)109-39-29-32-56(109)69(122)99-61(45(3)4)70(123)107-86(22,23)78(131)108-85(20,21)76(129)97-53(34-37-58(89)113)66(119)96-52(33-36-57(88)112)65(118)94-51(43-110)41-50-30-27-26-28-31-50/h26-28,30-31,44-48,51-56,61-62,110H,29,32-43H2,1-25H3,(H2,88,112)(H2,89,113)(H2,90,114)(H,91,125)(H,92,126)(H,93,127)(H,94,118)(H,95,115)(H,96,119)(H,97,129)(H,98,128)(H,99,122)(H,100,130)(H,101,111)(H,102,116)(H,103,117)(H,104,120)(H,105,121)(H,106,124)(H,107,123)(H,108,131)
InChI Key MJBZRGWWWCKDOB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C87H144N22O23
Molecular Weight 1866.20 g/mol
Exact Mass 1865.07746893 g/mol
Topological Polar Surface Area (TPSA) 694.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -4.94
H-Bond Acceptor 23
H-Bond Donor 22
Rotatable Bonds 52

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Trichokonin V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8538 85.38%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5299 52.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9663 96.63%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8733 87.33%
CYP3A4 substrate + 0.7418 74.18%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition + 0.5483 54.83%
CYP2C9 inhibition - 0.8824 88.24%
CYP2C19 inhibition - 0.6618 66.18%
CYP2D6 inhibition - 0.8560 85.60%
CYP1A2 inhibition - 0.9347 93.47%
CYP2C8 inhibition + 0.6800 68.00%
CYP inhibitory promiscuity - 0.9547 95.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6389 63.89%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9047 90.47%
Ames mutagenesis - 0.7178 71.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7207 72.07%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5407 54.07%
skin sensitisation - 0.8869 88.69%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7906 79.06%
Acute Oral Toxicity (c) III 0.6651 66.51%
Estrogen receptor binding - 0.5869 58.69%
Androgen receptor binding + 0.7518 75.18%
Thyroid receptor binding + 0.7856 78.56%
Glucocorticoid receptor binding + 0.8387 83.87%
Aromatase binding + 0.8105 81.05%
PPAR gamma + 0.7987 79.87%
Honey bee toxicity - 0.7564 75.64%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.7345 73.45%

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 99.97% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.42% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.65% 98.33%
CHEMBL220 P22303 Acetylcholinesterase 97.87% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.41% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.45% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 95.08% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.95% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.90% 97.64%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 94.53% 96.03%
CHEMBL221 P23219 Cyclooxygenase-1 94.47% 90.17%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 93.95% 98.24%
CHEMBL340 P08684 Cytochrome P450 3A4 93.42% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.27% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 92.67% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.55% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.16% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.05% 82.69%
CHEMBL1873 P00750 Tissue-type plasminogen activator 90.89% 93.33%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 90.61% 98.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.37% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.05% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.31% 99.17%
CHEMBL2664 P23526 Adenosylhomocysteinase 88.32% 86.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.69% 97.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.51% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.17% 95.56%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 87.07% 81.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.00% 95.89%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 86.53% 83.14%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 86.35% 97.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.34% 88.42%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.90% 83.10%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.46% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.01% 96.00%
CHEMBL2535 P11166 Glucose transporter 84.69% 98.75%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 84.13% 92.80%
CHEMBL5028 O14672 ADAM10 84.09% 97.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.46% 89.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.41% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.25% 97.21%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 82.37% 97.43%
CHEMBL259 P32245 Melanocortin receptor 4 81.95% 95.38%
CHEMBL4123 P30989 Neurotensin receptor 1 81.78% 96.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.93% 95.83%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.29% 95.50%
CHEMBL230 P35354 Cyclooxygenase-2 80.02% 89.63%

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 139587824
LOTUS LTS0130008
wikiData Q77624843