Eatuo
| Internal ID | e3d0ecc5-b000-4b3f-9b15-2f1262f67367 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (1S,4R,7S,8R,11R,12S,13S)-4-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione |
| SMILES (Canonical) | CC(C)C1C2C3CCC4(C3(C(C1OC2=O)N(C4=O)C)C)O |
| SMILES (Isomeric) | CC(C)[C@H]1[C@H]2[C@@H]3CC[C@]4([C@@]3([C@@H]([C@@H]1OC2=O)N(C4=O)C)C)O |
| InChI | InChI=1S/C16H23NO4/c1-7(2)9-10-8-5-6-16(20)14(19)17(4)12(15(8,16)3)11(9)21-13(10)18/h7-12,20H,5-6H2,1-4H3/t8-,9-,10+,11+,12+,15-,16-/m0/s1 |
| InChI Key | HYHHBILBXMKCIP-HACVCEMVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H23NO4 |
| Molecular Weight | 293.36 g/mol |
| Exact Mass | 293.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3-Hydroxydendrobane-2,12-dione |
| 99616-00-9 |
| (1S,4R,7S,8R,11R,12S,13S)-4-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione |
| DTXSID00912593 |
| Dendrobane-2,12-dione, 3-hydroxy- |
| 5,6-Epoxy-1-hydroxy-6-isopropyl-3,11-dimethyl-3-azatricyclo(6.2.1.04(5,11))undecan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6485 | 64.85% |
| Caco-2 | + | 0.7432 | 74.32% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4633 | 46.33% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9427 | 94.27% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8143 | 81.43% |
| BSEP inhibitior | - | 0.9019 | 90.19% |
| P-glycoprotein inhibitior | - | 0.8428 | 84.28% |
| P-glycoprotein substrate | - | 0.6187 | 61.87% |
| CYP3A4 substrate | + | 0.6225 | 62.25% |
| CYP2C9 substrate | - | 0.6298 | 62.98% |
| CYP2D6 substrate | - | 0.8588 | 85.88% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.8143 | 81.43% |
| CYP2C19 inhibition | - | 0.8270 | 82.70% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8574 | 85.74% |
| CYP2C8 inhibition | - | 0.9593 | 95.93% |
| CYP inhibitory promiscuity | - | 0.9622 | 96.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5900 | 59.00% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.8825 | 88.25% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6058 | 60.58% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6069 | 60.69% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4531 | 45.31% |
| Acute Oral Toxicity (c) | III | 0.6290 | 62.90% |
| Estrogen receptor binding | + | 0.7866 | 78.66% |
| Androgen receptor binding | + | 0.6562 | 65.62% |
| Thyroid receptor binding | + | 0.7223 | 72.23% |
| Glucocorticoid receptor binding | - | 0.4857 | 48.57% |
| Aromatase binding | - | 0.6502 | 65.02% |
| PPAR gamma | - | 0.5625 | 56.25% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6914 | 69.14% |
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 | 97.42% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.54% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.53% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.09% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.29% | 95.58% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.93% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.67% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.46% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.95% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.34% | 96.43% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.54% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.28% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.70% | 92.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.00% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.31% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.30% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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