Podocarp-7-en-3-one
| Internal ID | ca6a4625-a935-46cd-9d93-f953669753ae |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (4aR,4bS,8aR,10aS)-1,1,4a-trimethyl-4,4b,5,6,8a,9,10,10a-octahydro-2H-phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O/c1-16(2)10-13(18)11-17(3)14-7-5-4-6-12(14)8-9-15(16)17/h4,6,12,14-15H,5,7-11H2,1-3H3/t12-,14-,15-,17+/m0/s1 |
| InChI Key | VLBMJAJQQGEDLZ-NZUILWFCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H26O |
| Molecular Weight | 246.40 g/mol |
| Exact Mass | 246.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8667 | 86.67% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4483 | 44.83% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6928 | 69.28% |
| P-glycoprotein inhibitior | - | 0.8391 | 83.91% |
| P-glycoprotein substrate | - | 0.9231 | 92.31% |
| CYP3A4 substrate | + | 0.5793 | 57.93% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8123 | 81.23% |
| CYP3A4 inhibition | - | 0.9051 | 90.51% |
| CYP2C9 inhibition | - | 0.8061 | 80.61% |
| CYP2C19 inhibition | - | 0.6769 | 67.69% |
| CYP2D6 inhibition | - | 0.9654 | 96.54% |
| CYP1A2 inhibition | - | 0.8298 | 82.98% |
| CYP2C8 inhibition | - | 0.8023 | 80.23% |
| CYP inhibitory promiscuity | - | 0.9188 | 91.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5820 | 58.20% |
| Eye corrosion | - | 0.9104 | 91.04% |
| Eye irritation | - | 0.9307 | 93.07% |
| Skin irritation | + | 0.6039 | 60.39% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6735 | 67.35% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8744 | 87.44% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.7990 | 79.90% |
| Estrogen receptor binding | - | 0.6183 | 61.83% |
| Androgen receptor binding | - | 0.6391 | 63.91% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | - | 0.6373 | 63.73% |
| Aromatase binding | - | 0.7755 | 77.55% |
| PPAR gamma | - | 0.8065 | 80.65% |
| Honey bee toxicity | - | 0.8164 | 81.64% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 | 94.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.28% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.92% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.55% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.37% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.39% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.93% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.72% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.53% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.01% | 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 | 129852291 |
| LOTUS | LTS0231462 |
| wikiData | Q105288245 |