Pandangolide 1a
| Internal ID | 05502418-14c3-4b80-a9a0-92d77f382b8d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,6S,12S)-4,6-dihydroxy-12-methyl-oxacyclododecane-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10-/m0/s1 |
| InChI Key | LSLSZASQWJAEHT-GUBZILKMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O5 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (4S,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione |
| CHEBI:59875 |
| Q27126931 |
| (4S,6S,12S)-4,6-dihydroxy-12-methyl-oxacyclododecane-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7342 | 73.42% |
| Caco-2 | + | 0.6743 | 67.43% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6998 | 69.98% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | - | 0.9429 | 94.29% |
| P-glycoprotein substrate | - | 0.9203 | 92.03% |
| CYP3A4 substrate | - | 0.5621 | 56.21% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.7649 | 76.49% |
| CYP2C9 inhibition | - | 0.9268 | 92.68% |
| CYP2C19 inhibition | - | 0.8746 | 87.46% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.7186 | 71.86% |
| CYP2C8 inhibition | - | 0.9802 | 98.02% |
| CYP inhibitory promiscuity | - | 0.9929 | 99.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7339 | 73.39% |
| Eye corrosion | - | 0.9716 | 97.16% |
| Eye irritation | + | 0.6032 | 60.32% |
| Skin irritation | - | 0.5325 | 53.25% |
| Skin corrosion | - | 0.8530 | 85.30% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7273 | 72.73% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7094 | 70.94% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5292 | 52.92% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6902 | 69.02% |
| Acute Oral Toxicity (c) | III | 0.5330 | 53.30% |
| Estrogen receptor binding | - | 0.5242 | 52.42% |
| Androgen receptor binding | - | 0.5275 | 52.75% |
| Thyroid receptor binding | - | 0.4944 | 49.44% |
| Glucocorticoid receptor binding | + | 0.6996 | 69.96% |
| Aromatase binding | - | 0.7832 | 78.32% |
| PPAR gamma | - | 0.7517 | 75.17% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8369 | 83.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.47% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.22% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.97% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.99% | 99.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.93% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.29% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11687387 |
| LOTUS | LTS0179553 |
| wikiData | Q27126931 |