(1R,5E,7R,9S,11E,13S,16S,17S,18S)-7-hydroxy-18-[(4-hydroxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione
| Internal ID | 2caa0451-50e3-4aa9-8b82-c48094285c0a |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1R,5E,7R,9S,11E,13S,16S,17S,18S)-7-hydroxy-18-[(4-hydroxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33NO7/c1-16-6-5-7-20-14-17(2)18(3)23-22(15-19-8-10-21(30)11-9-19)29-25(32)28(20,23)36-26(33)35-13-12-27(4,34)24(16)31/h5,7-14,16,18,20,22-23,30,34H,6,15H2,1-4H3,(H,29,32)/b7-5+,13-12+/t16-,18+,20-,22-,23-,27+,28+/m0/s1 |
| InChI Key | UWGGHVBZMJIJSU-XEGCXKMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H33NO7 |
| Molecular Weight | 495.60 g/mol |
| Exact Mass | 495.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,5E,7R,9S,11E,13S,16S,17S,18S)-7-hydroxy-18-[(4-hydroxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/04c6fca0-820a-11ee-ac4c-fb165f0c0674.jpg "2D Structure of (1R,5E,7R,9S,11E,13S,16S,17S,18S)-7-hydroxy-18-[(4-hydroxyphenyl)methyl]-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | - | 0.7147 | 71.47% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.6077 | 60.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8259 | 82.59% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9628 | 96.28% |
| P-glycoprotein inhibitior | + | 0.8506 | 85.06% |
| P-glycoprotein substrate | + | 0.7187 | 71.87% |
| CYP3A4 substrate | + | 0.7029 | 70.29% |
| CYP2C9 substrate | - | 0.8112 | 81.12% |
| CYP2D6 substrate | - | 0.8265 | 82.65% |
| CYP3A4 inhibition | - | 0.7890 | 78.90% |
| CYP2C9 inhibition | - | 0.7012 | 70.12% |
| CYP2C19 inhibition | - | 0.7797 | 77.97% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.8523 | 85.23% |
| CYP2C8 inhibition | + | 0.7140 | 71.40% |
| CYP inhibitory promiscuity | + | 0.6715 | 67.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4863 | 48.63% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9553 | 95.53% |
| Skin irritation | - | 0.7537 | 75.37% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8409 | 84.09% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5415 | 54.15% |
| skin sensitisation | - | 0.8181 | 81.81% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7627 | 76.27% |
| Acute Oral Toxicity (c) | I | 0.4890 | 48.90% |
| Estrogen receptor binding | + | 0.6437 | 64.37% |
| Androgen receptor binding | + | 0.7741 | 77.41% |
| Thyroid receptor binding | + | 0.6484 | 64.84% |
| Glucocorticoid receptor binding | + | 0.8521 | 85.21% |
| Aromatase binding | + | 0.5913 | 59.13% |
| PPAR gamma | + | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.7355 | 73.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9515 | 95.15% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.49% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.18% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.21% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.05% | 90.93% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.83% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.60% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.31% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.56% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.17% | 90.08% |
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 | 162861641 |
| LOTUS | LTS0109874 |
| wikiData | Q105280344 |