(1Z,3S,10S,13R,16S)-16-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadec-1-ene-5,14-dione
| Internal ID | 35c2143b-7aa0-4e3f-ab45-aaffcfe6deaa |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | (1Z,3S,10S,13R,16S)-16-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadec-1-ene-5,14-dione |
| SMILES (Canonical) | CC1CC(=O)CC(=C)CCC2CCC3C(=O)NC(=C1)C3(C2(C)C)O |
| SMILES (Isomeric) | C[C@H]/1CC(=O)CC(=C)CC[C@@H]2CC[C@H]3C(=O)N/C(=C1)/[C@]3(C2(C)C)O |
| InChI | InChI=1S/C20H29NO3/c1-12-5-6-14-7-8-16-18(23)21-17(20(16,24)19(14,3)4)11-13(2)10-15(22)9-12/h11,13-14,16,24H,1,5-10H2,2-4H3,(H,21,23)/b17-11-/t13-,14+,16-,20+/m0/s1 |
| InChI Key | KFRPDESGMXVVHV-UBFIPZLTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H29NO3 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1Z,3S,10S,13R,16S)-16-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadec-1-ene-5,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e557a2a0-85cb-11ee-9bd3-8919eb72aa3b.jpg "2D Structure of (1Z,3S,10S,13R,16S)-16-hydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadec-1-ene-5,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.5356 | 53.56% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7281 | 72.81% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6803 | 68.03% |
| P-glycoprotein inhibitior | - | 0.7756 | 77.56% |
| P-glycoprotein substrate | - | 0.6917 | 69.17% |
| CYP3A4 substrate | + | 0.5990 | 59.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.9383 | 93.83% |
| CYP2C9 inhibition | - | 0.6923 | 69.23% |
| CYP2C19 inhibition | - | 0.6587 | 65.87% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.7003 | 70.03% |
| CYP2C8 inhibition | - | 0.6626 | 66.26% |
| CYP inhibitory promiscuity | - | 0.6422 | 64.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9863 | 98.63% |
| Skin irritation | - | 0.7250 | 72.50% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6788 | 67.88% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8178 | 81.78% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6627 | 66.27% |
| Acute Oral Toxicity (c) | III | 0.4806 | 48.06% |
| Estrogen receptor binding | + | 0.6315 | 63.15% |
| Androgen receptor binding | - | 0.5402 | 54.02% |
| Thyroid receptor binding | + | 0.5973 | 59.73% |
| Glucocorticoid receptor binding | + | 0.8426 | 84.26% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.6022 | 60.22% |
| Honey bee toxicity | - | 0.8821 | 88.21% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9665 | 96.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.18% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.20% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.74% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.92% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.44% | 97.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.16% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163189140 |
| LOTUS | LTS0112647 |
| wikiData | Q105140532 |