1,5-Dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
| Internal ID | cf39e0e1-9326-4c89-acb5-0ed3e200eef8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H29NO3/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(24,21-18(16)23)11-13(2)10-15(22)9-12/h10,14-15,22,24H,1,5-9,11H2,2-4H3,(H,21,23) |
| InChI Key | VUHHBGBYIFFAAI-UHFFFAOYSA-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) | 69.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,5-Dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/129a6720-8087-11ee-8664-0b126441c33c.jpg "2D Structure of 1,5-Dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6477 | 64.77% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6354 | 63.54% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4857 | 48.57% |
| P-glycoprotein inhibitior | - | 0.8378 | 83.78% |
| P-glycoprotein substrate | - | 0.6195 | 61.95% |
| CYP3A4 substrate | + | 0.6134 | 61.34% |
| CYP2C9 substrate | - | 0.7895 | 78.95% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.9230 | 92.30% |
| CYP2C9 inhibition | - | 0.7121 | 71.21% |
| CYP2C19 inhibition | - | 0.7235 | 72.35% |
| CYP2D6 inhibition | - | 0.9066 | 90.66% |
| CYP1A2 inhibition | - | 0.7701 | 77.01% |
| CYP2C8 inhibition | - | 0.8576 | 85.76% |
| CYP inhibitory promiscuity | - | 0.7261 | 72.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9689 | 96.89% |
| Skin irritation | - | 0.7095 | 70.95% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6442 | 64.42% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5590 | 55.90% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5653 | 56.53% |
| Acute Oral Toxicity (c) | III | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.6443 | 64.43% |
| Androgen receptor binding | - | 0.5453 | 54.53% |
| Thyroid receptor binding | - | 0.4872 | 48.72% |
| Glucocorticoid receptor binding | + | 0.7277 | 72.77% |
| Aromatase binding | + | 0.6867 | 68.67% |
| PPAR gamma | + | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.7946 | 79.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9167 | 91.67% |
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 | 94.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.33% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.30% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.92% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.12% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.72% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.76% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.82% | 90.08% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.42% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.87% | 85.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.59% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163097071 |
| LOTUS | LTS0243894 |
| wikiData | Q105297223 |