Neoatroviridin A
| Internal ID | 2e08ac01-7e7b-4ac7-8ed6-f4883ecdfc5a |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C81H142N20O21/c1-27-81(26,72(121)100-80(24,25)73(122)101-34-28-29-54(101)65(114)89-52(37-44(6)7)63(112)98-79(22,23)71(120)99-78(20,21)70(119)90-49(30-32-55(82)104)60(109)87-48(41-102)35-42(2)3)94-58(107)40-85-67(116)75(14,15)96-64(113)53(38-45(8)9)92-69(118)77(18,19)95-61(110)50(31-33-56(83)105)91-68(117)76(16,17)97-62(111)51(36-43(4)5)88-59(108)46(10)86-57(106)39-84-66(115)74(12,13)93-47(11)103/h42-46,48-54,102H,27-41H2,1-26H3,(H2,82,104)(H2,83,105)(H,84,115)(H,85,116)(H,86,106)(H,87,109)(H,88,108)(H,89,114)(H,90,119)(H,91,117)(H,92,118)(H,93,103)(H,94,107)(H,95,110)(H,96,113)(H,97,111)(H,98,112)(H,99,120)(H,100,121) |
| InChI Key | JMKOYBUMBDANCQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C81H142N20O21 |
| Molecular Weight | 1732.10 g/mol |
| Exact Mass | 1731.06584162 g/mol |
| Topological Polar Surface Area (TPSA) | 621.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -3.10 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 50 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8495 | 84.95% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8505 | 85.05% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8621 | 86.21% |
| CYP3A4 substrate | + | 0.7332 | 73.32% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.6717 | 67.17% |
| CYP2C9 inhibition | - | 0.8930 | 89.30% |
| CYP2C19 inhibition | - | 0.7785 | 77.85% |
| CYP2D6 inhibition | - | 0.8905 | 89.05% |
| CYP1A2 inhibition | - | 0.9260 | 92.60% |
| CYP2C8 inhibition | + | 0.5845 | 58.45% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6172 | 61.72% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7867 | 78.67% |
| Skin corrosion | - | 0.8821 | 88.21% |
| Ames mutagenesis | - | 0.6578 | 65.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6847 | 68.47% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7481 | 74.81% |
| Acute Oral Toxicity (c) | III | 0.6602 | 66.02% |
| Estrogen receptor binding | - | 0.5098 | 50.98% |
| Androgen receptor binding | + | 0.7572 | 75.72% |
| Thyroid receptor binding | + | 0.7280 | 72.80% |
| Glucocorticoid receptor binding | + | 0.8071 | 80.71% |
| Aromatase binding | + | 0.7887 | 78.87% |
| PPAR gamma | + | 0.7836 | 78.36% |
| Honey bee toxicity | - | 0.7614 | 76.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5076 | 50.76% |
| Fish aquatic toxicity | - | 0.4793 | 47.93% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.65% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.44% | 96.61% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.19% | 95.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.11% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.57% | 98.33% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.52% | 98.94% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.05% | 99.35% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.02% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.26% | 93.56% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 97.17% | 99.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.67% | 97.25% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.52% | 96.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.45% | 98.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.27% | 98.10% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.71% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 95.70% | 92.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.62% | 82.69% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.54% | 98.24% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.52% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.27% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.07% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.86% | 96.47% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 94.47% | 97.43% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.45% | 95.71% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.93% | 98.89% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 93.92% | 86.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.79% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.79% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.75% | 96.28% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.72% | 96.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.71% | 97.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.55% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.58% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.26% | 90.08% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.25% | 97.47% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.04% | 93.10% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.60% | 94.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 91.48% | 83.14% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.39% | 91.81% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.19% | 97.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.13% | 83.10% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 90.60% | 98.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.47% | 92.12% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.79% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.53% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.47% | 95.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.22% | 96.90% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.90% | 88.42% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.82% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.51% | 91.11% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.11% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 86.91% | 95.27% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 86.77% | 93.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.26% | 92.86% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.21% | 97.64% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 85.92% | 94.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.59% | 90.71% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.40% | 87.16% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.31% | 95.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.31% | 96.67% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 85.09% | 98.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.06% | 96.95% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.96% | 96.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.89% | 96.31% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 84.47% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.97% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.64% | 95.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.57% | 88.81% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.56% | 82.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.09% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.08% | 98.75% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 83.07% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.07% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.58% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.16% | 92.50% |
| CHEMBL3691 | Q13822 | Autotaxin | 80.52% | 96.39% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.46% | 90.17% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.35% | 96.25% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.34% | 98.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.22% | 97.21% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 85085244 |
| LOTUS | LTS0167706 |
| wikiData | Q77625416 |