[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate
| Internal ID | 695475cd-d405-4382-bd2e-c83fed9693b1 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | [(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H39NO5/c1-18-10-9-13-22-26-29(5,36-26)19(2)25-23(16-21-11-7-6-8-12-21)31-27(33)30(22,25)24(35-20(3)32)14-15-28(4,34)17-18/h6-9,11-15,18-19,22-26,34H,10,16-17H2,1-5H3,(H,31,33)/b13-9-,15-14-/t18-,19-,22-,23-,24+,25-,26-,28-,29+,30+/m0/s1 |
| InChI Key | QHZKOXCMCJMHJE-ILIZJMQPSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H39NO5 |
| Molecular Weight | 493.60 g/mol |
| Exact Mass | 493.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ba24d950-86b1-11ee-9862-97f00cabb68f.jpg "2D Structure of [(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | - | 0.6605 | 66.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.4607 | 46.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | - | 0.5343 | 53.43% |
| P-glycoprotein substrate | + | 0.6435 | 64.35% |
| CYP3A4 substrate | + | 0.6956 | 69.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8498 | 84.98% |
| CYP3A4 inhibition | - | 0.7429 | 74.29% |
| CYP2C9 inhibition | - | 0.7937 | 79.37% |
| CYP2C19 inhibition | - | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.9047 | 90.47% |
| CYP2C8 inhibition | + | 0.6216 | 62.16% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.5044 | 50.44% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9654 | 96.54% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7228 | 72.28% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5668 | 56.68% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5670 | 56.70% |
| Acute Oral Toxicity (c) | I | 0.4765 | 47.65% |
| Estrogen receptor binding | + | 0.7132 | 71.32% |
| Androgen receptor binding | + | 0.6434 | 64.34% |
| Thyroid receptor binding | + | 0.6311 | 63.11% |
| Glucocorticoid receptor binding | + | 0.7727 | 77.27% |
| Aromatase binding | + | 0.6848 | 68.48% |
| PPAR gamma | + | 0.7019 | 70.19% |
| Honey bee toxicity | - | 0.6539 | 65.39% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8921 | 89.21% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.82% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.94% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.31% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.88% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.37% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.88% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.84% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.09% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.69% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.05% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 95.50% |
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 | 53316350 |
| LOTUS | LTS0094192 |
| wikiData | Q104394288 |