Mangromicin E
| Internal ID | dbb25564-e667-4545-930e-64820e26949d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-11,15,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-5-6-14-18-10-16(23)12(2)9-17(24)20-13(3)11-22(4,28-20)8-7-15(19(14)25)21(26)27-18/h9,13-15,17-18,20,24H,5-8,10-11H2,1-4H3/t13-,14+,15?,17+,18+,20+,22-/m0/s1 |
| InChI Key | OCWVRBPZJAHHBB-LVDVZRQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-11,15,16-trione |
| (4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo(11.2.2.14,7)octadec-9-ene-11,15,16-trione |
| RefChem:155642 |
| CHEBI:201637 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | + | 0.5799 | 57.99% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7615 | 76.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.9053 | 90.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6179 | 61.79% |
| P-glycoprotein inhibitior | - | 0.4491 | 44.91% |
| P-glycoprotein substrate | - | 0.5446 | 54.46% |
| CYP3A4 substrate | + | 0.6616 | 66.16% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8907 | 89.07% |
| CYP3A4 inhibition | - | 0.5991 | 59.91% |
| CYP2C9 inhibition | - | 0.9172 | 91.72% |
| CYP2C19 inhibition | - | 0.8696 | 86.96% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.6672 | 66.72% |
| CYP2C8 inhibition | - | 0.6361 | 63.61% |
| CYP inhibitory promiscuity | - | 0.9194 | 91.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4983 | 49.83% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | + | 0.6655 | 66.55% |
| Skin corrosion | - | 0.8579 | 85.79% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6790 | 67.90% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8393 | 83.93% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5315 | 53.15% |
| Acute Oral Toxicity (c) | III | 0.4528 | 45.28% |
| Estrogen receptor binding | + | 0.6984 | 69.84% |
| Androgen receptor binding | + | 0.7020 | 70.20% |
| Thyroid receptor binding | - | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.7041 | 70.41% |
| Aromatase binding | - | 0.6479 | 64.79% |
| PPAR gamma | + | 0.6161 | 61.61% |
| Honey bee toxicity | - | 0.7706 | 77.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.97% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.11% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.43% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.05% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.03% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.81% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.37% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.99% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.24% | 94.80% |
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 | 139584332 |
| LOTUS | LTS0015216 |
| wikiData | Q77310364 |