Mycoticin A
| Internal ID | 7da3ce6e-09e1-4434-b80c-a831c728058c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7E,9E,11E,29E)-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-32-propan-2-yl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H58O10/c1-24(2)36-25(3)16-17-27(37)18-28(38)19-29(39)20-30(40)21-31(41)22-32(42)23-34(44)26(4)33(43)14-12-10-8-6-5-7-9-11-13-15-35(45)46-36/h5-13,15-17,24-34,36-44H,14,18-23H2,1-4H3/b7-5+,8-6+,11-9+,12-10+,15-13+,17-16+ |
| InChI Key | GBVIQYQFMPWELT-VNYSJGGHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C36H58O10 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 1 |
| 123166-67-6 |
| (3E,5E,7E,9E,11E,29E)-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-32-propan-2-yl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one |
| Mycoticin a |
| NSC324065 |
| NSC-324065 |
| CHEMBL1974542 |
| 38328-44-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8934 | 89.34% |
| Caco-2 | - | 0.8399 | 83.99% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6616 | 66.16% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8285 | 82.85% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7472 | 74.72% |
| P-glycoprotein inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein substrate | - | 0.6493 | 64.93% |
| CYP3A4 substrate | + | 0.6249 | 62.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8994 | 89.94% |
| CYP3A4 inhibition | - | 0.8231 | 82.31% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.9281 | 92.81% |
| CYP2C8 inhibition | - | 0.8369 | 83.69% |
| CYP inhibitory promiscuity | - | 0.9573 | 95.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.7098 | 70.98% |
| Eye corrosion | - | 0.9409 | 94.09% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | - | 0.5819 | 58.19% |
| Skin corrosion | - | 0.8964 | 89.64% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8656 | 86.56% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5318 | 53.18% |
| skin sensitisation | - | 0.7848 | 78.48% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5830 | 58.30% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8026 | 80.26% |
| Acute Oral Toxicity (c) | III | 0.4831 | 48.31% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | - | 0.5311 | 53.11% |
| Thyroid receptor binding | + | 0.5415 | 54.15% |
| Glucocorticoid receptor binding | + | 0.6158 | 61.58% |
| Aromatase binding | - | 0.5179 | 51.79% |
| PPAR gamma | + | 0.6674 | 66.74% |
| Honey bee toxicity | - | 0.7461 | 74.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7848 | 78.48% |
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 | 96.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.98% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.75% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.80% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.39% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.67% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.37% | 94.73% |
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 | 5384323 |
| LOTUS | LTS0079901 |
| wikiData | Q77509295 |