Platensimycin A3 Methyl Ester
| Internal ID | 968d72b8-a675-450f-b3ee-cce3cc4a702f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | methyl 2,4-dihydroxy-3-[3-[(1S,5S,6R,7S,9S,10R)-10-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoate |
| SMILES (Canonical) | CC12CC34CC1(CC(C3C(C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O)O2)O |
| SMILES (Isomeric) | C[C@]12C[C@]34C[C@]1(C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O)O2)O |
| InChI | InChI=1S/C25H29NO8/c1-22(8-7-17(29)26-18-14(27)5-4-13(19(18)30)21(31)33-3)16(28)6-9-24-11-23(2)25(32,12-24)10-15(34-23)20(22)24/h4-6,9,15,20,27,30,32H,7-8,10-12H2,1-3H3,(H,26,29)/t15-,20-,22+,23-,24+,25-/m0/s1 |
| InChI Key | SNYJGFQPMREKTL-RIBUPEPRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H29NO8 |
| Molecular Weight | 471.50 g/mol |
| Exact Mass | 471.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEBI:68262 |
| DTXSID101098734 |
| Q27136755 |
| 1263065-30-0 |
| Benzoic acid, 3-[[3-[(1S,3S,4R,5aS,9S,9aR)-1,4,5,8,9,9a-hexahydro-4-hydroxy-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-yl]-1-oxopropyl]amino]-2,4-dihydroxy-, methyl ester |
| methyl 2,4-dihydroxy-3-({3-[(1S,4aS,6S,7R,9S,9aR)-7-hydroxy-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7450 | 74.50% |
| Caco-2 | - | 0.7659 | 76.59% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4278 | 42.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8309 | 83.09% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.8846 | 88.46% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.8621 | 86.21% |
| P-glycoprotein inhibitior | + | 0.5763 | 57.63% |
| P-glycoprotein substrate | + | 0.6145 | 61.45% |
| CYP3A4 substrate | + | 0.7031 | 70.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.8558 | 85.58% |
| CYP2C9 inhibition | - | 0.7600 | 76.00% |
| CYP2C19 inhibition | - | 0.7656 | 76.56% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | - | 0.8191 | 81.91% |
| CYP2C8 inhibition | + | 0.6731 | 67.31% |
| CYP inhibitory promiscuity | - | 0.6801 | 68.01% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5673 | 56.73% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.7479 | 74.79% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4823 | 48.23% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5623 | 56.23% |
| skin sensitisation | - | 0.8585 | 85.85% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5625 | 56.25% |
| Acute Oral Toxicity (c) | III | 0.5110 | 51.10% |
| Estrogen receptor binding | + | 0.7801 | 78.01% |
| Androgen receptor binding | + | 0.7497 | 74.97% |
| Thyroid receptor binding | + | 0.6708 | 67.08% |
| Glucocorticoid receptor binding | + | 0.8069 | 80.69% |
| Aromatase binding | + | 0.7447 | 74.47% |
| PPAR gamma | + | 0.6386 | 63.86% |
| Honey bee toxicity | - | 0.8048 | 80.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.18% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.59% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.00% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.72% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.87% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.57% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.26% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.13% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.00% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.56% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.19% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.00% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 52937684 |
| LOTUS | LTS0219093 |
| wikiData | Q27136755 |