2,4-Dihydroxy-3-[3-[10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid
| Internal ID | a2bb7e29-ee9d-4592-8377-56fbde5d7c10 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 2,4-dihydroxy-3-[3-[10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid |
| SMILES (Canonical) | CC1(C2CCC3CC2(CC3(CO)O)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| SMILES (Isomeric) | CC1(C2CCC3CC2(CC3(CO)O)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O |
| InChI | InChI=1S/C24H29NO8/c1-22(8-7-18(29)25-19-15(27)4-3-14(20(19)30)21(31)32)16-5-2-13-10-23(16,9-6-17(22)28)11-24(13,33)12-26/h3-4,6,9,13,16,26-27,30,33H,2,5,7-8,10-12H2,1H3,(H,25,29)(H,31,32) |
| InChI Key | DOYWTHZZLFTNQH-UHFFFAOYSA-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 |
| There are no found synonyms. |
![2D Structure of 2,4-Dihydroxy-3-[3-[10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c429c080-8683-11ee-bba1-dbf4c829791a.jpg "2D Structure of 2,4-Dihydroxy-3-[3-[10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9060 | 90.60% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5732 | 57.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8610 | 86.10% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.8846 | 88.46% |
| OCT2 inhibitior | - | 0.8686 | 86.86% |
| BSEP inhibitior | + | 0.5974 | 59.74% |
| P-glycoprotein inhibitior | - | 0.6120 | 61.20% |
| P-glycoprotein substrate | + | 0.6037 | 60.37% |
| CYP3A4 substrate | + | 0.6581 | 65.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8814 | 88.14% |
| CYP3A4 inhibition | - | 0.9261 | 92.61% |
| CYP2C9 inhibition | - | 0.8432 | 84.32% |
| CYP2C19 inhibition | - | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.8835 | 88.35% |
| CYP1A2 inhibition | - | 0.8080 | 80.80% |
| CYP2C8 inhibition | + | 0.5827 | 58.27% |
| CYP inhibitory promiscuity | - | 0.7567 | 75.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6556 | 65.56% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9572 | 95.72% |
| Skin irritation | - | 0.7448 | 74.48% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4127 | 41.27% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5203 | 52.03% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7401 | 74.01% |
| Acute Oral Toxicity (c) | III | 0.6905 | 69.05% |
| Estrogen receptor binding | + | 0.8404 | 84.04% |
| Androgen receptor binding | + | 0.6648 | 66.48% |
| Thyroid receptor binding | + | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.7347 | 73.47% |
| Aromatase binding | + | 0.7089 | 70.89% |
| PPAR gamma | + | 0.6067 | 60.67% |
| Honey bee toxicity | - | 0.8742 | 87.42% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 98.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.03% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.91% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.64% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.98% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.83% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.70% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.50% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.05% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.87% | 95.89% |
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 | 76153488 |
| LOTUS | LTS0153310 |
| wikiData | Q103818595 |