Platencin
| Internal ID | 343d488d-96fa-4e99-9d4c-fad6b4b8b50d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid |
| SMILES (Canonical) | CC1(C2CC3CCC2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| SMILES (Isomeric) | C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| InChI | InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1 |
| InChI Key | DWUHGPPFFABTIY-RLWZQHMASA-N |
| Popularity | 72 references in papers |
| Molecular Formula | C24H27NO6 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 869898-86-2 |
| (-)-Platencin |
| XK356W8OOB |
| CHEBI:68241 |
| 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid |
| 3-((3-((2S,4aS,8S,8aR)-1,3,4,7,8,8a-Hexahydro-8-methyl-3-methylene-7-oxo-2H-2,4a-ethanonaphthalen-8-yl)-1-oxopropyl)amino)-2,4-dihydroxybenzoic acid |
| Benzoic acid, 3-((3-((2S,4aS,8S,8aR)-1,3,4,7,8,8a-hexahydro-8-methyl-3-methylene-7-oxo-2H-2,4a-ethanonaphthalen-8-yl)-1-oxopropyl)amino)-2,4-dihydroxy- |
| 2,4-dihydroxy-3-(3-((1S,5S,6R,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo(6.2.2.01,6)dodec-2-enyl)propanoylamino)benzoic acid |
| RefChem:174766 |
| Platencin [MI] |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | - | 0.8268 | 82.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5658 | 56.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8410 | 84.10% |
| BSEP inhibitior | - | 0.5646 | 56.46% |
| P-glycoprotein inhibitior | - | 0.5996 | 59.96% |
| P-glycoprotein substrate | + | 0.5834 | 58.34% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 0.7915 | 79.15% |
| CYP2D6 substrate | - | 0.8814 | 88.14% |
| CYP3A4 inhibition | - | 0.8767 | 87.67% |
| CYP2C9 inhibition | - | 0.7728 | 77.28% |
| CYP2C19 inhibition | - | 0.6989 | 69.89% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.7304 | 73.04% |
| CYP2C8 inhibition | + | 0.6249 | 62.49% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6320 | 63.20% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6901 | 69.01% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7653 | 76.53% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.8376 | 83.76% |
| Androgen receptor binding | + | 0.7078 | 70.78% |
| Thyroid receptor binding | + | 0.5447 | 54.47% |
| Glucocorticoid receptor binding | + | 0.8285 | 82.85% |
| Aromatase binding | + | 0.7127 | 71.27% |
| PPAR gamma | + | 0.7182 | 71.82% |
| Honey bee toxicity | - | 0.8662 | 86.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.67% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.06% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.46% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.58% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.76% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.45% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.21% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.43% | 85.14% |
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 | 16745128 |
| LOTUS | LTS0086743 |
| wikiData | Q27136732 |