Maltepolide B
| Internal ID | 2a875211-71a0-4042-a179-0c35345f4ad1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2R,3R,6E,8S,10E,12E,15R,16E,18R,19S)-15-hydroxy-19-methoxy-2,6,8,10,16-pentamethyl-3-[(E)-2-[(2R,3R)-3-methyloxiran-2-yl]ethenyl]-4,21-dioxabicyclo[16.2.1]henicosa-6,10,12,16-tetraene-5,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-17-10-8-9-11-23(31)18(2)15-28-27(34-7)16-26(36-28)21(5)24(12-13-25-22(6)35-25)37-30(33)20(4)14-19(3)29(17)32/h8-10,12-15,19,21-28,31H,11,16H2,1-7H3/b9-8+,13-12+,17-10+,18-15+,20-14+/t19-,21-,22+,23+,24+,25+,26+,27-,28+/m0/s1 |
| InChI Key | JVYYJWVGGWWHNP-WICQAASHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.6124 | 61.24% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5691 | 56.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8661 | 86.61% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8397 | 83.97% |
| P-glycoprotein inhibitior | + | 0.8290 | 82.90% |
| P-glycoprotein substrate | + | 0.5591 | 55.91% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8927 | 89.27% |
| CYP3A4 inhibition | - | 0.8430 | 84.30% |
| CYP2C9 inhibition | - | 0.9331 | 93.31% |
| CYP2C19 inhibition | - | 0.8333 | 83.33% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.8697 | 86.97% |
| CYP2C8 inhibition | + | 0.4542 | 45.42% |
| CYP inhibitory promiscuity | - | 0.9646 | 96.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.4530 | 45.30% |
| Eye corrosion | - | 0.9582 | 95.82% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.6788 | 67.88% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3946 | 39.46% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6043 | 60.43% |
| skin sensitisation | - | 0.8017 | 80.17% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6721 | 67.21% |
| Acute Oral Toxicity (c) | III | 0.4170 | 41.70% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | - | 0.5216 | 52.16% |
| Thyroid receptor binding | + | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | + | 0.7639 | 76.39% |
| Aromatase binding | - | 0.5507 | 55.07% |
| PPAR gamma | + | 0.5895 | 58.95% |
| Honey bee toxicity | - | 0.6805 | 68.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.3710 | 37.10% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.01% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.95% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.62% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.02% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.20% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.19% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.30% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.96% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583137 |
| LOTUS | LTS0239802 |
| wikiData | Q75053394 |