11'-deoxyverticillin A
| Internal ID | fe4f68e9-45f4-49bc-908b-77408292b5f9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3S,11R,14R)-3-[(1S,3R,11R,14S)-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]-2-hydroxy-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) | CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O |
| SMILES (Isomeric) | C[C@]12C(=O)N3[C@@H]4[C@](C[C@@]3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)[C@]67[C@@H]([C@]89C(=O)N([C@@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C)O |
| InChI | InChI=1S/C30H28N6O5S4/c1-25-21(38)35-19-27(14-9-5-7-11-16(14)31-19,13-28(35,44-42-25)23(40)33(25)3)29-15-10-6-8-12-17(15)32-20(29)36-22(39)26(2)34(4)24(41)30(36,18(29)37)45-43-26/h5-12,18-20,31-32,37H,13H2,1-4H3/t18-,19+,20+,25-,26+,27-,28-,29+,30-/m0/s1 |
| InChI Key | IMORFARNICQOLW-GIEXXVQOSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C30H28N6O5S4 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.10040271 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7531 | 75.31% |
| Caco-2 | - | 0.7990 | 79.90% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6420 | 64.20% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9544 | 95.44% |
| BSEP inhibitior | + | 0.9079 | 90.79% |
| P-glycoprotein inhibitior | + | 0.6886 | 68.86% |
| P-glycoprotein substrate | + | 0.5537 | 55.37% |
| CYP3A4 substrate | + | 0.6506 | 65.06% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.7912 | 79.12% |
| CYP3A4 inhibition | - | 0.7553 | 75.53% |
| CYP2C9 inhibition | - | 0.6012 | 60.12% |
| CYP2C19 inhibition | - | 0.6555 | 65.55% |
| CYP2D6 inhibition | - | 0.8644 | 86.44% |
| CYP1A2 inhibition | - | 0.7778 | 77.78% |
| CYP2C8 inhibition | - | 0.8078 | 80.78% |
| CYP inhibitory promiscuity | - | 0.8026 | 80.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6112 | 61.12% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9100 | 91.00% |
| Skin irritation | - | 0.7755 | 77.55% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7714 | 77.14% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8485 | 84.85% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6997 | 69.97% |
| Acute Oral Toxicity (c) | III | 0.4696 | 46.96% |
| Estrogen receptor binding | + | 0.7300 | 73.00% |
| Androgen receptor binding | + | 0.7861 | 78.61% |
| Thyroid receptor binding | + | 0.6486 | 64.86% |
| Glucocorticoid receptor binding | + | 0.6038 | 60.38% |
| Aromatase binding | + | 0.5986 | 59.86% |
| PPAR gamma | + | 0.7431 | 74.31% |
| Honey bee toxicity | - | 0.8649 | 86.49% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8986 | 89.86% |
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 | 98.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.08% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.63% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.89% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.30% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.51% | 98.59% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.24% | 85.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.96% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.64% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.44% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.21% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.81% | 93.03% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.41% | 96.39% |
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 | 44584290 |
| LOTUS | LTS0115896 |
| wikiData | Q105115827 |