(1S,2R,4R,6S,8R)-2,8-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-9-en-5-one
| Internal ID | 33f21328-7727-4380-9983-d0e4bc2db380 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1S,2R,4R,6S,8R)-2,8-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-9-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO3/c1-10-9-16(20)15-5-3-7-17(16)6-2-4-11(15)13(18)8-12(15)14(10)19/h4,10,12-13,18,20H,2-3,5-9H2,1H3/t10-,12-,13-,15-,16-/m1/s1 |
| InChI Key | KECWUSBUIHLUCV-INMQWQFJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H23NO3 |
| Molecular Weight | 277.36 g/mol |
| Exact Mass | 277.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4R,6S,8R)-2,8-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-9-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r4r6s8r-28-dihydroxy-4-methyl-13-azatetracyclo7700160213hexadec-9-en-5-one.jpg "2D Structure of (1S,2R,4R,6S,8R)-2,8-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-9-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.7533 | 75.33% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6525 | 65.25% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4812 | 48.12% |
| P-glycoprotein inhibitior | - | 0.9597 | 95.97% |
| P-glycoprotein substrate | - | 0.6583 | 65.83% |
| CYP3A4 substrate | + | 0.5738 | 57.38% |
| CYP2C9 substrate | - | 0.8133 | 81.33% |
| CYP2D6 substrate | - | 0.7945 | 79.45% |
| CYP3A4 inhibition | - | 0.7523 | 75.23% |
| CYP2C9 inhibition | - | 0.8226 | 82.26% |
| CYP2C19 inhibition | - | 0.7992 | 79.92% |
| CYP2D6 inhibition | - | 0.8069 | 80.69% |
| CYP1A2 inhibition | - | 0.8912 | 89.12% |
| CYP2C8 inhibition | - | 0.9150 | 91.50% |
| CYP inhibitory promiscuity | - | 0.9226 | 92.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4858 | 48.58% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9450 | 94.50% |
| Skin irritation | - | 0.7231 | 72.31% |
| Skin corrosion | - | 0.9078 | 90.78% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6825 | 68.25% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7719 | 77.19% |
| Acute Oral Toxicity (c) | III | 0.5659 | 56.59% |
| Estrogen receptor binding | - | 0.6359 | 63.59% |
| Androgen receptor binding | + | 0.6929 | 69.29% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | + | 0.7294 | 72.94% |
| Aromatase binding | - | 0.6467 | 64.67% |
| PPAR gamma | - | 0.6548 | 65.48% |
| Honey bee toxicity | - | 0.8749 | 87.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.3863 | 38.63% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.70% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.56% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.07% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.36% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.50% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.24% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.23% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.61% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.39% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.19% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.70% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.97% | 93.40% |
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 | 162868759 |
| LOTUS | LTS0256898 |
| wikiData | Q105139883 |