13-Hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,14-triene-3,7,19-trione
| Internal ID | 7e6394a0-e8eb-4acc-899f-bc03aad4d553 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 13-hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,14-triene-3,7,19-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33NO6/c1-15-6-5-7-21-26(33)18(4)17(3)24-22(14-19-9-11-20(30)12-10-19)29-27(34)28(21,24)35-23(31)13-8-16(2)25(15)32/h5,7-12,15,21-22,24,26,30,33H,6,13-14H2,1-4H3,(H,29,34) |
| InChI Key | CSVPRGBYVKEOJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33NO6 |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,14-triene-3,7,19-trione](https://plantaedb.com/storage/docs/compounds/2023/11/aa90a1a0-864a-11ee-b2ba-e58ceb42e45a.jpg "2D Structure of 13-Hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,14-triene-3,7,19-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.6951 | 69.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.6014 | 60.14% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | - | 0.4330 | 43.30% |
| P-glycoprotein substrate | + | 0.6805 | 68.05% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.8829 | 88.29% |
| CYP2C9 inhibition | - | 0.8300 | 83.00% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.8778 | 87.78% |
| CYP2C8 inhibition | + | 0.6430 | 64.30% |
| CYP inhibitory promiscuity | - | 0.6410 | 64.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4763 | 47.63% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9702 | 97.02% |
| Skin irritation | - | 0.7379 | 73.79% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7033 | 70.33% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5767 | 57.67% |
| skin sensitisation | - | 0.7994 | 79.94% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5673 | 56.73% |
| Acute Oral Toxicity (c) | III | 0.3756 | 37.56% |
| Estrogen receptor binding | + | 0.6551 | 65.51% |
| Androgen receptor binding | + | 0.6929 | 69.29% |
| Thyroid receptor binding | + | 0.6058 | 60.58% |
| Glucocorticoid receptor binding | + | 0.8639 | 86.39% |
| Aromatase binding | + | 0.5587 | 55.87% |
| PPAR gamma | + | 0.6842 | 68.42% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9221 | 92.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.02% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.08% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.99% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.55% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.77% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.66% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.82% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.66% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.63% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.18% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.42% | 89.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.37% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.61% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064184 |
| LOTUS | LTS0229289 |
| wikiData | Q103817999 |