Mangromicin A
| Internal ID | 97694302-03d3-4144-900e-c4078cb62096 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (4R,6R,7S,8S,9R,10S,13S,17S)-8,9,16-trihydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O7/c1-5-6-13-16-9-15(23)12(3)17(24)19(26)20-11(2)10-22(4,29-20)8-7-14(18(13)25)21(27)28-16/h11-13,16-17,19-20,24-26H,5-10H2,1-4H3/t11-,12-,13+,16+,17-,19+,20+,22-/m1/s1 |
| InChI Key | GBPHFARFCUQUHR-NUYKDRIWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O7 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | + | 0.4942 | 49.42% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8325 | 83.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8426 | 84.26% |
| OATP1B3 inhibitior | + | 0.8493 | 84.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5536 | 55.36% |
| P-glycoprotein inhibitior | - | 0.6395 | 63.95% |
| P-glycoprotein substrate | - | 0.5723 | 57.23% |
| CYP3A4 substrate | + | 0.6489 | 64.89% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | + | 0.5327 | 53.27% |
| CYP2C9 inhibition | - | 0.7692 | 76.92% |
| CYP2C19 inhibition | - | 0.7379 | 73.79% |
| CYP2D6 inhibition | - | 0.9418 | 94.18% |
| CYP1A2 inhibition | - | 0.6342 | 63.42% |
| CYP2C8 inhibition | - | 0.6151 | 61.51% |
| CYP inhibitory promiscuity | - | 0.9353 | 93.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4468 | 44.68% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9452 | 94.52% |
| Skin irritation | + | 0.6418 | 64.18% |
| Skin corrosion | - | 0.8917 | 89.17% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6125 | 61.25% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8583 | 85.83% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4933 | 49.33% |
| Acute Oral Toxicity (c) | II | 0.3614 | 36.14% |
| Estrogen receptor binding | + | 0.6558 | 65.58% |
| Androgen receptor binding | + | 0.6367 | 63.67% |
| Thyroid receptor binding | - | 0.6188 | 61.88% |
| Glucocorticoid receptor binding | + | 0.6356 | 63.56% |
| Aromatase binding | - | 0.5344 | 53.44% |
| PPAR gamma | + | 0.5461 | 54.61% |
| Honey bee toxicity | - | 0.8110 | 81.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 96.77% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.42% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.67% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.71% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.09% | 92.68% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.50% | 91.71% |
| CHEMBL3714531 | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | 84.15% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.71% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.51% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.25% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.18% | 90.17% |
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 | 139583186 |
| LOTUS | LTS0230724 |
| wikiData | Q75056278 |