trichovirin I IB
| Internal ID | d2a7687b-c76b-47d7-9d22-3a193f5d7709 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[1-[(2S)-2-[[(2S)-3-hydroxy-1-[[(2S)-1-[[1-[(2S)-2-[[1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C67H115N15O17/c1-35(2)29-40(33-83)69-54(91)45-23-20-26-80(45)60(97)66(16,17)77-53(90)42(31-37(5)6)72-59(96)64(12,13)78-56(93)47-25-22-28-82(47)62(99)67(18,19)79-57(94)49(38(7)8)74-51(88)44(34-84)71-55(92)46-24-21-27-81(46)61(98)65(14,15)76-52(89)41(30-36(3)4)70-50(87)43(32-48(68)86)73-58(95)63(10,11)75-39(9)85/h35-38,40-47,49,83-84H,20-34H2,1-19H3,(H2,68,86)(H,69,91)(H,70,87)(H,71,92)(H,72,96)(H,73,95)(H,74,88)(H,75,85)(H,76,89)(H,77,90)(H,78,93)(H,79,94)/t40-,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1 |
| InChI Key | ZLJDXWKMSSANHK-HMPCVODFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C67H115N15O17 |
| Molecular Weight | 1402.70 g/mol |
| Exact Mass | 1401.85953726 g/mol |
| Topological Polar Surface Area (TPSA) | 465.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -1.98 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 35 |
| Harzianin HC I |
| 137042-20-7 |
| 167257-43-4 |
| (2S)-2-[(2-acetamido-2-methyl-propanoyl)amino]-N-[(1S)-1-[[1-[(2S)-2-[ [(1S)-2-hydroxy-1-[[(1S)-1-[[ |
| L-Prolinamide, N-acetyl-2-methylalanyl-L-asparaginyl-L-leucyl-2-methylalanyl-L-prolyl-L-seryl-L-valyl-2-methylalanyl-L-prolyl-2-methylalanyl-L-leucyl-2-methylalanyl-N-(1-(hydroxymethyl)-3-methylbutyl)-, (S)- |
| CHEMBL4848824 |
| DTXSID90160041 |
| AKOS040754251 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5155 | 51.55% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6192 | 61.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9189 | 91.89% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8578 | 85.78% |
| CYP3A4 substrate | + | 0.7115 | 71.15% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.7735 | 77.35% |
| CYP2C9 inhibition | - | 0.8961 | 89.61% |
| CYP2C19 inhibition | - | 0.8253 | 82.53% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.8951 | 89.51% |
| CYP2C8 inhibition | + | 0.4806 | 48.06% |
| CYP inhibitory promiscuity | - | 0.9788 | 97.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6759 | 67.59% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6032 | 60.32% |
| skin sensitisation | - | 0.8559 | 85.59% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5317 | 53.17% |
| Acute Oral Toxicity (c) | III | 0.6381 | 63.81% |
| Estrogen receptor binding | + | 0.5620 | 56.20% |
| Androgen receptor binding | + | 0.7542 | 75.42% |
| Thyroid receptor binding | + | 0.6585 | 65.85% |
| Glucocorticoid receptor binding | + | 0.7685 | 76.85% |
| Aromatase binding | + | 0.7788 | 77.88% |
| PPAR gamma | + | 0.7702 | 77.02% |
| Honey bee toxicity | - | 0.8230 | 82.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7617 | 76.17% |
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 | 99.66% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.58% | 98.95% |
| CHEMBL3468 | P55210 | Caspase-7 | 98.96% | 95.68% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.05% | 98.94% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.98% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.73% | 94.66% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.68% | 92.38% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 97.53% | 97.43% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.11% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.88% | 93.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 96.64% | 94.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.61% | 98.10% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.58% | 96.85% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.36% | 96.31% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.60% | 95.38% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 95.42% | 98.89% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.82% | 96.03% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 94.59% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.15% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.85% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.80% | 91.19% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 93.72% | 99.77% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.29% | 92.12% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.14% | 97.14% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.85% | 98.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.65% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.31% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.68% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.27% | 97.21% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.91% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.50% | 96.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.96% | 83.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.65% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 88.33% | 92.80% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.25% | 94.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.24% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.24% | 88.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.94% | 93.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 87.83% | 93.33% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 87.66% | 83.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.05% | 93.10% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 86.86% | 95.52% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.63% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.40% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.31% | 95.89% |
| CHEMBL1801 | P00747 | Plasminogen | 86.24% | 92.44% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.08% | 87.16% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.32% | 89.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.08% | 99.35% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.02% | 96.28% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.59% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.37% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.33% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.08% | 99.17% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 83.49% | 95.27% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 83.36% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.28% | 95.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.19% | 86.67% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.15% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.09% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.82% | 90.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.61% | 95.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.43% | 96.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.02% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.60% | 98.46% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.50% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.91% | 97.23% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.51% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.21% | 93.04% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 80.03% | 94.05% |
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.
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| There are no matching plants. |
| PubChem | 3083260 |
| LOTUS | LTS0237320 |
| wikiData | Q83028420 |