Verticillin F
| Internal ID | 1d6e21ff-9109-495b-b52b-6a2f5a62500b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14-(1-hydroxyethyl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-13,19-22,33-34,39,41-42H,1-4H3/t13?,19-,20-,21+,22+,27+,28+,29-,30-,31-,32-/m0/s1 |
| InChI Key | YMYVOCNKQGGHNP-FMVGARMTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H30N6O8S4 |
| Molecular Weight | 754.90 g/mol |
| Exact Mass | 754.10079663 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.26 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEMBL504253 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7977 | 79.77% |
| Caco-2 | - | 0.8383 | 83.83% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6133 | 61.33% |
| OATP2B1 inhibitior | + | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9597 | 95.97% |
| P-glycoprotein inhibitior | + | 0.7065 | 70.65% |
| P-glycoprotein substrate | + | 0.6289 | 62.89% |
| CYP3A4 substrate | + | 0.6188 | 61.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.5720 | 57.20% |
| CYP2C19 inhibition | - | 0.6451 | 64.51% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.7668 | 76.68% |
| CYP2C8 inhibition | - | 0.7666 | 76.66% |
| CYP inhibitory promiscuity | - | 0.8761 | 87.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6106 | 61.06% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6493 | 64.93% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5670 | 56.70% |
| Acute Oral Toxicity (c) | III | 0.5481 | 54.81% |
| Estrogen receptor binding | + | 0.7526 | 75.26% |
| Androgen receptor binding | + | 0.7795 | 77.95% |
| Thyroid receptor binding | + | 0.6524 | 65.24% |
| Glucocorticoid receptor binding | + | 0.6323 | 63.23% |
| Aromatase binding | + | 0.6093 | 60.93% |
| PPAR gamma | + | 0.7479 | 74.79% |
| Honey bee toxicity | - | 0.8680 | 86.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8896 | 88.96% |
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 | 98.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.08% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.49% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.08% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.04% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.16% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.05% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.92% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.81% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.67% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44566359 |
| LOTUS | LTS0207872 |
| wikiData | Q105350813 |