Bionectin A
| Internal ID | 654f583c-2531-4a14-9add-bae4fe282ff5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-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/C22H18N4O3S2/c1-25-17-16(27)26-19-21(12-7-3-5-9-15(12)24-19,18(28)22(26,20(25)29)31-30-17)13-10-23-14-8-4-2-6-11(13)14/h2-10,17-19,23-24,28H,1H3/t17-,18-,19+,21+,22-/m0/s1 |
| InChI Key | SOXYUWXVVDZFTE-XUJOWKJQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H18N4O3S2 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.08203280 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL465961 |
| SCHEMBL15791199 |
| (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-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 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9288 | 92.88% |
| Caco-2 | - | 0.6216 | 62.16% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6488 | 64.88% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7867 | 78.67% |
| P-glycoprotein inhibitior | + | 0.5776 | 57.76% |
| P-glycoprotein substrate | + | 0.6078 | 60.78% |
| CYP3A4 substrate | + | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 0.8073 | 80.73% |
| CYP2D6 substrate | - | 0.8259 | 82.59% |
| CYP3A4 inhibition | - | 0.8966 | 89.66% |
| CYP2C9 inhibition | + | 0.5646 | 56.46% |
| CYP2C19 inhibition | + | 0.5247 | 52.47% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | - | 0.6715 | 67.15% |
| CYP2C8 inhibition | - | 0.7427 | 74.27% |
| CYP inhibitory promiscuity | - | 0.7559 | 75.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6095 | 60.95% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | - | 0.7878 | 78.78% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6686 | 66.86% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | III | 0.5335 | 53.35% |
| Estrogen receptor binding | + | 0.6855 | 68.55% |
| Androgen receptor binding | + | 0.7309 | 73.09% |
| Thyroid receptor binding | + | 0.6907 | 69.07% |
| Glucocorticoid receptor binding | + | 0.6452 | 64.52% |
| Aromatase binding | + | 0.5728 | 57.28% |
| PPAR gamma | + | 0.7416 | 74.16% |
| Honey bee toxicity | - | 0.7383 | 73.83% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7264 | 72.64% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.69% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.04% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.93% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.73% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.36% | 85.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 90.17% | 89.44% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.15% | 83.82% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.12% | 92.97% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.52% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.35% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.41% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.09% | 97.64% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.46% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.05% | 90.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.65% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.31% | 93.99% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.75% | 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 | 16099560 |
| LOTUS | LTS0211855 |
| wikiData | Q77509050 |