Platenolide A
| Internal ID | 48948bf1-6e37-45e1-b0ea-64e7363def4b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R,5S,6S,7S,9R,11E,13E,16R)-7-ethyl-4,6-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione |
| SMILES (Canonical) | CCC1CC(C(=O)C=CC=CCC(OC(=O)CC(C(C1O)OC)O)C)C |
| SMILES (Isomeric) | CC[C@H]1C[C@H](C(=O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)OC)O)C)C |
| InChI | InChI=1S/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,17-,19+,20+/m1/s1 |
| InChI Key | VWVDRJWACDDRKD-SECFAUQFSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H32O6 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| RefChem:1048646 |
| 52212-94-9 |
| C12202 |
| AC1NQZGT |
| orb1695649 |
| CHEBI:32022 |
| Oxacyclohexadeca-11,13-diene-2,10-dione, 7-ethyl-4,6-dihydroxy-5-methoxy-9,16-dimethyl-, (4R,5S,6S,7S,9R,11E,13E,16R)- |
| Q27114750 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8245 | 82.45% |
| Caco-2 | + | 0.6552 | 65.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5407 | 54.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8446 | 84.46% |
| OATP1B3 inhibitior | + | 0.8993 | 89.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6690 | 66.90% |
| P-glycoprotein inhibitior | - | 0.6499 | 64.99% |
| P-glycoprotein substrate | - | 0.5621 | 56.21% |
| CYP3A4 substrate | + | 0.5889 | 58.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9015 | 90.15% |
| CYP3A4 inhibition | - | 0.6137 | 61.37% |
| CYP2C9 inhibition | - | 0.8984 | 89.84% |
| CYP2C19 inhibition | - | 0.7688 | 76.88% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.9160 | 91.60% |
| CYP2C8 inhibition | - | 0.7419 | 74.19% |
| CYP inhibitory promiscuity | - | 0.9648 | 96.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.7285 | 72.85% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9668 | 96.68% |
| Skin irritation | - | 0.7255 | 72.55% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7433 | 74.33% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | + | 0.5605 | 56.05% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5047 | 50.47% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7609 | 76.09% |
| Acute Oral Toxicity (c) | III | 0.4303 | 43.03% |
| Estrogen receptor binding | + | 0.6492 | 64.92% |
| Androgen receptor binding | + | 0.5866 | 58.66% |
| Thyroid receptor binding | - | 0.5677 | 56.77% |
| Glucocorticoid receptor binding | + | 0.6096 | 60.96% |
| Aromatase binding | - | 0.7414 | 74.14% |
| PPAR gamma | - | 0.6606 | 66.06% |
| Honey bee toxicity | - | 0.7821 | 78.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8749 | 87.49% |
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 | 95.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.92% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.56% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.25% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.90% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 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 | 5282093 |
| LOTUS | LTS0038973 |
| wikiData | Q27114750 |