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Trichocellin-A-VIII

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 e54ca335-525c-4be7-8913-62b92d2c5979
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C92H153N23O24/c1-27-49(7)66(106-81(136)89(20,21)110-72(127)58(38-41-63(95)120)102-67(122)50(8)97-79(134)87(16,17)108-69(124)52(10)99-80(135)88(18,19)109-68(123)51(9)98-78(133)86(14,15)107-53(11)117)76(131)113-85(12,13)77(132)96-45-64(121)101-59(43-47(3)4)73(128)111-91(24,25)84(139)115-42-32-35-60(115)74(129)105-65(48(5)6)75(130)112-90(22,23)82(137)114-92(26,28-2)83(138)104-57(37-40-62(94)119)71(126)103-56(36-39-61(93)118)70(125)100-55(46-116)44-54-33-30-29-31-34-54/h29-31,33-34,47-52,55-60,65-66,116H,27-28,32,35-46H2,1-26H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,132)(H,97,134)(H,98,133)(H,99,135)(H,100,125)(H,101,121)(H,102,122)(H,103,126)(H,104,138)(H,105,129)(H,106,136)(H,107,117)(H,108,124)(H,109,123)(H,110,127)(H,111,128)(H,112,130)(H,113,131)(H,114,137)
InChI Key MIZOOMNAOVPPHU-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C92H153N23O24
Molecular Weight 1965.30 g/mol
Exact Mass 1964.14588284 g/mol
Topological Polar Surface Area (TPSA) 723.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -4.65
H-Bond Acceptor 24
H-Bond Donor 23
Rotatable Bonds 56

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Trichocellin-A-VIII

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9248 92.48%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5562 55.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8285 82.85%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9613 96.13%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8696 86.96%
CYP3A4 substrate + 0.7476 74.76%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition + 0.6427 64.27%
CYP2C9 inhibition - 0.8636 86.36%
CYP2C19 inhibition - 0.6887 68.87%
CYP2D6 inhibition - 0.8395 83.95%
CYP1A2 inhibition - 0.9226 92.26%
CYP2C8 inhibition + 0.7511 75.11%
CYP inhibitory promiscuity - 0.9418 94.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6434 64.34%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7940 79.40%
Skin corrosion - 0.9023 90.23%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7109 71.09%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6282 62.82%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7961 79.61%
Acute Oral Toxicity (c) III 0.6539 65.39%
Estrogen receptor binding - 0.6141 61.41%
Androgen receptor binding + 0.7547 75.47%
Thyroid receptor binding + 0.7890 78.90%
Glucocorticoid receptor binding + 0.8526 85.26%
Aromatase binding + 0.8182 81.82%
PPAR gamma + 0.8047 80.47%
Honey bee toxicity - 0.7218 72.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8016 80.16%

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 99.98% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 99.47% 94.45%
CHEMBL3837 P07711 Cathepsin L 99.44% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.72% 98.33%
CHEMBL1914 P06276 Butyrylcholinesterase 98.02% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.44% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.63% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.50% 97.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.31% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 95.26% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 95.02% 91.19%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 94.26% 98.24%
CHEMBL221 P23219 Cyclooxygenase-1 93.51% 90.17%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 93.41% 98.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.29% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.23% 97.23%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 93.20% 96.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.88% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.17% 91.11%
CHEMBL2664 P23526 Adenosylhomocysteinase 91.74% 86.67%
CHEMBL1873 P00750 Tissue-type plasminogen activator 91.71% 93.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.59% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.00% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.83% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.82% 99.17%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 88.73% 83.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.46% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.57% 95.89%
CHEMBL4123 P30989 Neurotensin receptor 1 86.30% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.91% 96.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 85.62% 97.43%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 84.89% 96.67%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 84.75% 97.50%
CHEMBL2535 P11166 Glucose transporter 83.34% 98.75%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 83.21% 99.77%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.08% 92.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.88% 95.89%
CHEMBL5028 O14672 ADAM10 82.75% 97.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.62% 88.42%
CHEMBL3202 P48147 Prolyl endopeptidase 82.56% 90.65%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.24% 89.33%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 81.21% 81.29%
CHEMBL230 P35354 Cyclooxygenase-2 81.07% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.16% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.06% 93.03%

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 139586959
LOTUS LTS0133453
wikiData Q77518041