Bombyxamycin B
| Internal ID | d76dc146-29ac-4a1b-a52f-2895fc810ce0 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1R,2E,4Z,6Z,11R,12Z,14E,16Z,18Z,20E,23Z,25S,26S)-25,26-dihydroxy-1,11-dimethyl-27-oxa-9-azabicyclo[22.2.1]heptacosa-2,4,6,12,14,16,18,20,23-nonaene-8,22-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31NO5/c1-21-15-11-7-5-3-4-6-8-12-16-22(29)19-23-25(31)26(32)27(2,33-23)18-14-10-9-13-17-24(30)28-20-21/h3-19,21,25-26,31-32H,20H2,1-2H3,(H,28,30)/b4-3-,7-5+,8-6-,10-9-,15-11-,16-12+,17-13-,18-14+,23-19-/t21-,25-,26+,27-/m1/s1 |
| InChI Key | WMJODBDPGQNYNL-TVIYGZMDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H31NO5 |
| Molecular Weight | 449.50 g/mol |
| Exact Mass | 449.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9442 | 94.42% |
| Caco-2 | - | 0.6934 | 69.34% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5519 | 55.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8311 | 83.11% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8465 | 84.65% |
| P-glycoprotein inhibitior | - | 0.4472 | 44.72% |
| P-glycoprotein substrate | - | 0.6024 | 60.24% |
| CYP3A4 substrate | + | 0.6127 | 61.27% |
| CYP2C9 substrate | - | 0.8124 | 81.24% |
| CYP2D6 substrate | - | 0.8864 | 88.64% |
| CYP3A4 inhibition | - | 0.9899 | 98.99% |
| CYP2C9 inhibition | - | 0.8847 | 88.47% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.8612 | 86.12% |
| CYP2C8 inhibition | - | 0.7116 | 71.16% |
| CYP inhibitory promiscuity | - | 0.9801 | 98.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7072 | 70.72% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6366 | 63.66% |
| Acute Oral Toxicity (c) | III | 0.5044 | 50.44% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.5447 | 54.47% |
| Thyroid receptor binding | + | 0.7037 | 70.37% |
| Glucocorticoid receptor binding | + | 0.7067 | 70.67% |
| Aromatase binding | + | 0.5686 | 56.86% |
| PPAR gamma | + | 0.6437 | 64.37% |
| Honey bee toxicity | - | 0.8542 | 85.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6158 | 61.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.93% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.03% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.74% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.29% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.96% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.19% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.46% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683175 |
| LOTUS | LTS0029100 |
| wikiData | Q105308617 |