[(9S,11S,15S)-17,23-dihydroxy-3-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaen-9-yl] acetate
| Internal ID | ca4b9a91-5c9e-43e9-9eba-098eb4e0d0c8 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | [(9S,11S,15S)-17,23-dihydroxy-3-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaen-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO5/c1-18(30)34-24-11-7-20-9-13-28(33-2)26(15-20)25-14-19(8-12-27(25)32)6-10-23(31)16-21-4-3-5-22(17-24)29-21/h8-9,12-15,21-24,29,31-32H,3-7,10-11,16-17H2,1-2H3/t21-,22-,23?,24-/m0/s1 |
| InChI Key | SMIBAIAOXOZBGB-CNFXVBRLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37NO5 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(9S,11S,15S)-17,23-dihydroxy-3-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/731bbe20-8453-11ee-bcfb-651c87142c26.jpg "2D Structure of [(9S,11S,15S)-17,23-dihydroxy-3-methoxy-25-azatetracyclo[18.3.1.12,6.111,15]hexacosa-1(23),2,4,6(26),20(24),21-hexaen-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9230 | 92.30% |
| Caco-2 | - | 0.7781 | 77.81% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7870 | 78.70% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.6858 | 68.58% |
| P-glycoprotein substrate | + | 0.5505 | 55.05% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4031 | 40.31% |
| CYP3A4 inhibition | - | 0.9273 | 92.73% |
| CYP2C9 inhibition | - | 0.8822 | 88.22% |
| CYP2C19 inhibition | - | 0.9124 | 91.24% |
| CYP2D6 inhibition | - | 0.7063 | 70.63% |
| CYP1A2 inhibition | - | 0.7475 | 74.75% |
| CYP2C8 inhibition | + | 0.5419 | 54.19% |
| CYP inhibitory promiscuity | - | 0.9100 | 91.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6955 | 69.55% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.7933 | 79.33% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7025 | 70.25% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.9160 | 91.60% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6479 | 64.79% |
| Acute Oral Toxicity (c) | III | 0.6416 | 64.16% |
| Estrogen receptor binding | + | 0.8704 | 87.04% |
| Androgen receptor binding | + | 0.8184 | 81.84% |
| Thyroid receptor binding | + | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | + | 0.8048 | 80.48% |
| Aromatase binding | + | 0.6215 | 62.15% |
| PPAR gamma | + | 0.6165 | 61.65% |
| Honey bee toxicity | - | 0.8522 | 85.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6604 | 66.04% |
| Fish aquatic toxicity | - | 0.4037 | 40.37% |
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 | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.42% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.97% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.64% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.66% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.88% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.33% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.00% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.80% | 96.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.53% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.50% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.40% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.97% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.08% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102059856 |
| LOTUS | LTS0138952 |
| wikiData | Q105255945 |