Versicoloritide A
| Internal ID | 87e544ed-616c-49d2-ac4b-1ca96cf6bb78 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6S,12S,15S,18S)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)N1)CC4=CC=CC=C4)CC5=CC=CC=C5 |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC5=CC=CC=C5 |
| InChI | InChI=1S/C31H37N5O5/c1-20-27(37)33-23(18-21-10-4-2-5-11-21)30(40)36-17-9-15-26(36)29(39)34-24(19-22-12-6-3-7-13-22)31(41)35-16-8-14-25(35)28(38)32-20/h2-7,10-13,20,23-26H,8-9,14-19H2,1H3,(H,32,38)(H,33,37)(H,34,39)/t20-,23-,24-,25-,26-/m0/s1 |
| InChI Key | WEORCYBDFCLEEX-REVLRCOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H37N5O5 |
| Molecular Weight | 559.70 g/mol |
| Exact Mass | 559.27946930 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (3S,6S,12S,15S,18S)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone |
| (3S,6S,12S,15S,18S)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo(16.3.0.06,10)henicosane-2,5,11,14,17-pentone |
| RefChem:194069 |
| CHEBI:217015 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7676 | 76.76% |
| Caco-2 | - | 0.8036 | 80.36% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7296 | 72.96% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7676 | 76.76% |
| BSEP inhibitior | + | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | + | 0.8580 | 85.80% |
| P-glycoprotein substrate | + | 0.6249 | 62.49% |
| CYP3A4 substrate | + | 0.5403 | 54.03% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.7949 | 79.49% |
| CYP3A4 inhibition | - | 0.6601 | 66.01% |
| CYP2C9 inhibition | - | 0.6699 | 66.99% |
| CYP2C19 inhibition | - | 0.5684 | 56.84% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.9701 | 97.01% |
| CYP2C8 inhibition | - | 0.8043 | 80.43% |
| CYP inhibitory promiscuity | - | 0.8836 | 88.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9667 | 96.67% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7785 | 77.85% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9299 | 92.99% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4708 | 47.08% |
| Acute Oral Toxicity (c) | III | 0.7118 | 71.18% |
| Estrogen receptor binding | + | 0.6040 | 60.40% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | - | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | + | 0.5698 | 56.98% |
| Aromatase binding | - | 0.6623 | 66.23% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.9502 | 95.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8708 | 87.08% |
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 | 99.51% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.27% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.26% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.39% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.14% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.45% | 82.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.76% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.26% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.86% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.39% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.31% | 93.03% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.94% | 96.25% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.89% | 91.43% |
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 | 54672119 |
| LOTUS | LTS0063785 |
| wikiData | Q77564917 |