2,4-Dihydroxy-3-[3-(9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]benzoic acid
| Internal ID | 78d95b82-0037-4c89-9024-3add4df24b50 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2,4-dihydroxy-3-[3-(9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]benzoic acid |
| SMILES (Canonical) | CC1(C2CC3C(CC2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| SMILES (Isomeric) | CC1(C2CC3C(CC2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| InChI | InChI=1S/C24H27NO7/c1-12-10-24-8-5-18(28)23(2,17(24)9-14(12)16(27)11-24)7-6-19(29)25-20-15(26)4-3-13(21(20)30)22(31)32/h3-5,8,14,16-17,26-27,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32) |
| InChI Key | VABLHCSPDCPVNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO7 |
| Molecular Weight | 441.50 g/mol |
| Exact Mass | 441.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,4-Dihydroxy-3-[3-(9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b9a5f810-8811-11ee-bb3a-5188cbd45bdc.jpg "2D Structure of 2,4-Dihydroxy-3-[3-(9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9389 | 93.89% |
| Caco-2 | - | 0.8254 | 82.54% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6083 | 60.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | + | 0.9159 | 91.59% |
| MATE1 inhibitior | - | 0.9046 | 90.46% |
| OCT2 inhibitior | - | 0.8410 | 84.10% |
| BSEP inhibitior | - | 0.5124 | 51.24% |
| P-glycoprotein inhibitior | - | 0.6194 | 61.94% |
| P-glycoprotein substrate | + | 0.5810 | 58.10% |
| CYP3A4 substrate | + | 0.6697 | 66.97% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.8967 | 89.67% |
| CYP2C9 inhibition | - | 0.7557 | 75.57% |
| CYP2C19 inhibition | - | 0.6603 | 66.03% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.7250 | 72.50% |
| CYP2C8 inhibition | + | 0.5796 | 57.96% |
| CYP inhibitory promiscuity | - | 0.6830 | 68.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9570 | 95.70% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7568 | 75.68% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5922 | 59.22% |
| skin sensitisation | - | 0.8427 | 84.27% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7373 | 73.73% |
| Acute Oral Toxicity (c) | III | 0.6152 | 61.52% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | + | 0.6953 | 69.53% |
| Thyroid receptor binding | + | 0.5159 | 51.59% |
| Glucocorticoid receptor binding | + | 0.7965 | 79.65% |
| Aromatase binding | + | 0.6869 | 68.69% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.8424 | 84.24% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 | 98.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.97% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.86% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.73% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.67% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.09% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.39% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.43% | 98.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.27% | 93.00% |
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 | 75171025 |
| LOTUS | LTS0224839 |
| wikiData | Q104199137 |