Verticillin A
| Internal ID | df382bde-a2ec-44a8-b9cd-e7b0d222f35c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14,18-dimethyl-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]-14,18-dimethyl-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/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1 |
| InChI Key | IMGTYEJTVRXGLW-LRESJZTJSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C30H28N6O6S4 |
| Molecular Weight | 696.80 g/mol |
| Exact Mass | 696.09531733 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| Verticillin A [MI] |
| Verticillin A, (+)- |
| 889640-30-6 |
| UNII-58I545M8NQ |
| 58I545M8NQ |
| CHEMBL4472654 |
| (10b,10'b(11H,11'H)-Bi-3,11a-epidithio-11ah-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole)-1,1',4,4'-tetrone, 2,2',3,3',5a,5'a,6,6'-octahydro-11,11'-dihydroxy-2,2',3,3'-tetramethyl-, (3S,3'S,5aR,5'ar,10bS,10'bs,11S,11'S,11aS,11'as)- |
| [10b,10'b(11H,11'H)-Bi-3,11a-epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole]-1,1',4,4'-tetrone, 2,2',3,3',5a,5'a,6,6'-octahydro-11,11'-dihydroxy-2,2',3,3'-tetramethyl-, (3S,3'S,5aR,5'aR,10bS,10'bS,11S,11'S,11aS,11'aS)- |
| 32164-16-2 |
| SCHEMBL15791200 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7977 | 79.77% |
| Caco-2 | - | 0.8108 | 81.08% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6133 | 61.33% |
| OATP2B1 inhibitior | - | 0.7097 | 70.97% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8834 | 88.34% |
| P-glycoprotein inhibitior | + | 0.6977 | 69.77% |
| P-glycoprotein substrate | - | 0.6300 | 63.00% |
| CYP3A4 substrate | + | 0.5815 | 58.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8087 | 80.87% |
| 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 | - | 0.9049 | 90.49% |
| 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 | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7217 | 72.17% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7394 | 73.94% |
| Acute Oral Toxicity (c) | III | 0.5481 | 54.81% |
| Estrogen receptor binding | + | 0.7255 | 72.55% |
| Androgen receptor binding | + | 0.7792 | 77.92% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | + | 0.5828 | 58.28% |
| Aromatase binding | + | 0.5900 | 59.00% |
| PPAR gamma | + | 0.7457 | 74.57% |
| Honey bee toxicity | - | 0.9095 | 90.95% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8896 | 88.96% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293299 | Q03164 | Histone-lysine N-methyltransferase MLL |
800 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.71% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.35% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.97% | 82.69% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.65% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.25% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.99% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.65% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.42% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72710747 |
| LOTUS | LTS0214623 |
| wikiData | Q27261600 |