Maltepolide D
| Internal ID | 65410fbe-89ae-417e-a97a-748e4cab7393 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2R,3R,6E,8S,10E,12E,15R,16Z,18S,19S)-3-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-15-hydroxy-19-methoxy-2,6,8,10,16-pentamethyl-4,21-dioxabicyclo[16.2.1]henicosa-6,10,12,16-tetraene-5,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-17-10-8-9-11-23(32)18(2)15-28-27(36-7)16-26(37-28)21(5)25(13-12-24(33)22(6)31)38-30(35)20(4)14-19(3)29(17)34/h8-10,12-15,19,21-28,31-33H,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 | BAKQYJIWTMSUQB-FOPATORVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9397 | 93.97% |
| Caco-2 | - | 0.7045 | 70.45% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5852 | 58.52% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8620 | 86.20% |
| P-glycoprotein inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein substrate | + | 0.5790 | 57.90% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | - | 0.9056 | 90.56% |
| CYP2C9 inhibition | - | 0.9296 | 92.96% |
| CYP2C19 inhibition | - | 0.8767 | 87.67% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.8900 | 89.00% |
| CYP2C8 inhibition | + | 0.4597 | 45.97% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4595 | 45.95% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.6968 | 69.68% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4174 | 41.74% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6042 | 60.42% |
| skin sensitisation | - | 0.8530 | 85.30% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5835 | 58.35% |
| Acute Oral Toxicity (c) | III | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.7809 | 78.09% |
| Androgen receptor binding | - | 0.5152 | 51.52% |
| Thyroid receptor binding | + | 0.5699 | 56.99% |
| Glucocorticoid receptor binding | + | 0.7563 | 75.63% |
| Aromatase binding | - | 0.5470 | 54.70% |
| PPAR gamma | + | 0.6501 | 65.01% |
| Honey bee toxicity | - | 0.6571 | 65.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6711 | 67.11% |
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 | 96.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.68% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.31% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.95% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.26% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.22% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.77% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.46% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.81% | 95.89% |
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 | 139585346 |
| LOTUS | LTS0230186 |
| wikiData | Q77420573 |