1-epi-Depressin
| Internal ID | 1387828e-4528-4bb6-860e-744560057a32 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1R,2E,6E,10E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one |
| SMILES (Canonical) | CC1=CCCC(=CCC(=O)C(=CC2C(C2(C)C)CC1)C)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/CC(=O)/C(=C/[C@@H]2[C@H](C2(C)C)CC1)/C)/C |
| InChI | InChI=1S/C20H30O/c1-14-7-6-8-15(2)10-12-19(21)16(3)13-18-17(11-9-14)20(18,4)5/h7,10,13,17-18H,6,8-9,11-12H2,1-5H3/b14-7+,15-10+,16-13+/t17-,18-/m1/s1 |
| InChI Key | UJRRNBNNVPPTBX-DTXVRSRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8641 | 86.41% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4606 | 46.06% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9553 | 95.53% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5866 | 58.66% |
| P-glycoprotein inhibitior | - | 0.5398 | 53.98% |
| P-glycoprotein substrate | - | 0.9166 | 91.66% |
| CYP3A4 substrate | + | 0.6015 | 60.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.8152 | 81.52% |
| CYP2C19 inhibition | - | 0.7072 | 70.72% |
| CYP2D6 inhibition | - | 0.9520 | 95.20% |
| CYP1A2 inhibition | - | 0.6048 | 60.48% |
| CYP2C8 inhibition | - | 0.8009 | 80.09% |
| CYP inhibitory promiscuity | - | 0.8960 | 89.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9457 | 94.57% |
| Eye irritation | - | 0.8877 | 88.77% |
| Skin irritation | + | 0.7142 | 71.42% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8103 | 81.03% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.8860 | 88.60% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6380 | 63.80% |
| Acute Oral Toxicity (c) | III | 0.5400 | 54.00% |
| Estrogen receptor binding | - | 0.5066 | 50.66% |
| Androgen receptor binding | - | 0.5419 | 54.19% |
| Thyroid receptor binding | + | 0.5998 | 59.98% |
| Glucocorticoid receptor binding | + | 0.5546 | 55.46% |
| Aromatase binding | - | 0.6567 | 65.67% |
| PPAR gamma | + | 0.5985 | 59.85% |
| Honey bee toxicity | - | 0.8129 | 81.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.22% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.50% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.01% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.53% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.21% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.18% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.80% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 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 | 46185850 |
| LOTUS | LTS0042028 |
| wikiData | Q105274151 |