Platensimycin A11
| Internal ID | 8c09b852-f1f3-4c27-b50b-3b42050b43dd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 2,4-dihydroxy-3-[3-[(1S,5S,8S,9R)-9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid |
| SMILES (Canonical) | CC1(C2CC3CCC2(CC3(CO)O)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| SMILES (Isomeric) | C[C@@]1(C2C[C@@H]3CC[C@]2(C[C@@]3(CO)O)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| InChI | InChI=1S/C24H29NO8/c1-22(7-6-18(29)25-19-15(27)3-2-14(20(19)30)21(31)32)16-10-13-4-8-23(16,9-5-17(22)28)11-24(13,33)12-26/h2-3,5,9,13,16,26-27,30,33H,4,6-8,10-12H2,1H3,(H,25,29)(H,31,32)/t13-,16?,22-,23+,24-/m0/s1 |
| InChI Key | MBRIHUSUCKPCGN-BHYPFTKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29NO8 |
| Molecular Weight | 459.50 g/mol |
| Exact Mass | 459.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| CHEBI:189394 |
| 2,4-dihydroxy-3-[3-[(1S,5S,8S,9R)-9-hydroxy-9-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8962 | 89.62% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5718 | 57.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.8846 | 88.46% |
| OCT2 inhibitior | - | 0.8652 | 86.52% |
| BSEP inhibitior | + | 0.6636 | 66.36% |
| P-glycoprotein inhibitior | - | 0.5790 | 57.90% |
| P-glycoprotein substrate | + | 0.5851 | 58.51% |
| CYP3A4 substrate | + | 0.6700 | 67.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8814 | 88.14% |
| CYP3A4 inhibition | - | 0.8826 | 88.26% |
| CYP2C9 inhibition | - | 0.8790 | 87.90% |
| CYP2C19 inhibition | - | 0.7207 | 72.07% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | - | 0.8047 | 80.47% |
| CYP2C8 inhibition | + | 0.6339 | 63.39% |
| CYP inhibitory promiscuity | - | 0.7832 | 78.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.6640 | 66.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5441 | 54.41% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7422 | 74.22% |
| Acute Oral Toxicity (c) | III | 0.7276 | 72.76% |
| Estrogen receptor binding | + | 0.8501 | 85.01% |
| Androgen receptor binding | + | 0.7118 | 71.18% |
| Thyroid receptor binding | + | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | + | 0.7651 | 76.51% |
| Aromatase binding | + | 0.6923 | 69.23% |
| PPAR gamma | + | 0.6638 | 66.38% |
| Honey bee toxicity | - | 0.8680 | 86.80% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 | 98.70% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.58% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.45% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.60% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.09% | 99.15% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.42% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.68% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.89% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587063 |
| LOTUS | LTS0090509 |
| wikiData | Q77520630 |