(1S,5E,7R,9S,11E,13S,16S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,16-trimethyl-15-methylidene-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11-diene-3,8,20-trione
| Internal ID | 207f77e5-b518-4498-87c1-cb69300ee680 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1S,5E,7R,9S,11E,13S,16S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,16-trimethyl-15-methylidene-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11-diene-3,8,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33NO7/c1-16-9-8-12-20-23(30)18(3)17(2)22-21(15-19-10-6-5-7-11-19)29-25(32)28(20,22)36-26(33)35-14-13-27(4,34)24(16)31/h5-8,10-14,16-17,20-23,30,34H,3,9,15H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t16-,17+,20-,21-,22-,23?,27+,28+/m0/s1 |
| InChI Key | OLBHIGPILGBPMF-ZMQTYWPWSA-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 | 2.30 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,5E,7R,9S,11E,13S,16S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,16-trimethyl-15-methylidene-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11-diene-3,8,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/b940cb00-86fe-11ee-9e65-69cde00cc7fb.jpg "2D Structure of (1S,5E,7R,9S,11E,13S,16S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,16-trimethyl-15-methylidene-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11-diene-3,8,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | - | 0.7520 | 75.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.7534 | 75.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8513 | 85.13% |
| P-glycoprotein inhibitior | + | 0.6653 | 66.53% |
| P-glycoprotein substrate | + | 0.6558 | 65.58% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8269 | 82.69% |
| CYP3A4 inhibition | - | 0.7639 | 76.39% |
| CYP2C9 inhibition | - | 0.7273 | 72.73% |
| CYP2C19 inhibition | - | 0.7677 | 76.77% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | - | 0.8719 | 87.19% |
| CYP2C8 inhibition | + | 0.6616 | 66.16% |
| CYP inhibitory promiscuity | + | 0.5951 | 59.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4732 | 47.32% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.7436 | 74.36% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.8153 | 81.53% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7217 | 72.17% |
| Acute Oral Toxicity (c) | I | 0.4790 | 47.90% |
| Estrogen receptor binding | + | 0.6292 | 62.92% |
| Androgen receptor binding | + | 0.7213 | 72.13% |
| Thyroid receptor binding | + | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | + | 0.8517 | 85.17% |
| Aromatase binding | + | 0.5400 | 54.00% |
| PPAR gamma | + | 0.6804 | 68.04% |
| Honey bee toxicity | - | 0.7588 | 75.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 98.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.25% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.81% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.84% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.64% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.43% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.46% | 90.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.09% | 95.48% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.38% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584681 |
| LOTUS | LTS0222315 |
| wikiData | Q105193884 |