CID 25084349
| Internal ID | d57fd036-7bd4-473d-818c-80ccf2467eae |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | (1S,2R,3S,6S,9S,11R,14R,17S,18R,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)O)OC)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H](C([C@H]31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C |
| InChI | InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15?,16+,17+,18+,20-,21+,22-/m0/s1 |
| InChI Key | YPSAOPXJHSESSR-SYOLXYPZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H33NO5 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| NSC295654 |
| 3328-84-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6251 | 62.51% |
| Caco-2 | + | 0.5881 | 58.81% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.7605 | 76.05% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8949 | 89.49% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7950 | 79.50% |
| P-glycoprotein inhibitior | - | 0.7997 | 79.97% |
| P-glycoprotein substrate | + | 0.5312 | 53.12% |
| CYP3A4 substrate | + | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7441 | 74.41% |
| CYP3A4 inhibition | - | 0.9410 | 94.10% |
| CYP2C9 inhibition | - | 0.9031 | 90.31% |
| CYP2C19 inhibition | - | 0.8962 | 89.62% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.9258 | 92.58% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9731 | 97.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5823 | 58.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6775 | 67.75% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5923 | 59.23% |
| skin sensitisation | - | 0.8689 | 86.89% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6584 | 65.84% |
| Acute Oral Toxicity (c) | I | 0.3771 | 37.71% |
| Estrogen receptor binding | + | 0.7855 | 78.55% |
| Androgen receptor binding | + | 0.6523 | 65.23% |
| Thyroid receptor binding | + | 0.7142 | 71.42% |
| Glucocorticoid receptor binding | + | 0.6666 | 66.66% |
| Aromatase binding | + | 0.6258 | 62.58% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.7684 | 76.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4402 | 44.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.78% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.07% | 95.58% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.60% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.36% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.91% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.46% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.95% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 87.35% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.34% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.75% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.71% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.35% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.16% | 92.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.22% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.01% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.25% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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