(2E)-2-[(1R,4aS,4bR,8aS,10aS)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetaldehyde
| Internal ID | 2b399645-d477-42cf-bb0a-b7ea465f9c24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E)-2-[(1R,4aS,4bR,8aS,10aS)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-14-15(10-13-21)6-8-17-16(14)7-9-18-19(2,3)11-5-12-20(17,18)4/h10,13-14,16-18H,5-9,11-12H2,1-4H3/b15-10+/t14-,16-,17-,18-,20+/m0/s1 |
| InChI Key | KFDOSNHRXVNEJW-IFDQITCBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2E)-2-[(1R,4aS,4bR,8aS,10aS)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/8106ede0-80e7-11ee-988b-093f105cf23d.jpg "2D Structure of (2E)-2-[(1R,4aS,4bR,8aS,10aS)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8713 | 87.13% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4686 | 46.86% |
| OATP2B1 inhibitior | - | 0.8663 | 86.63% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.8172 | 81.72% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4699 | 46.99% |
| P-glycoprotein inhibitior | - | 0.6504 | 65.04% |
| P-glycoprotein substrate | - | 0.9233 | 92.33% |
| CYP3A4 substrate | + | 0.6199 | 61.99% |
| CYP2C9 substrate | - | 0.8197 | 81.97% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8822 | 88.22% |
| CYP2C9 inhibition | - | 0.7553 | 75.53% |
| CYP2C19 inhibition | - | 0.5239 | 52.39% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.8383 | 83.83% |
| CYP2C8 inhibition | - | 0.6033 | 60.33% |
| CYP inhibitory promiscuity | - | 0.5705 | 57.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5546 | 55.46% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | - | 0.9735 | 97.35% |
| Skin irritation | - | 0.5608 | 56.08% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8425 | 84.25% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6411 | 64.11% |
| skin sensitisation | + | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8150 | 81.50% |
| Acute Oral Toxicity (c) | III | 0.6993 | 69.93% |
| Estrogen receptor binding | + | 0.8221 | 82.21% |
| Androgen receptor binding | + | 0.6672 | 66.72% |
| Thyroid receptor binding | + | 0.7814 | 78.14% |
| Glucocorticoid receptor binding | + | 0.7560 | 75.60% |
| Aromatase binding | + | 0.5226 | 52.26% |
| PPAR gamma | - | 0.5239 | 52.39% |
| Honey bee toxicity | - | 0.8187 | 81.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.05% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.71% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.58% | 95.56% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 91.58% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.07% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.24% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.86% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.42% | 97.93% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.32% | 91.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.71% | 98.95% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.96% | 99.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.21% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.19% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.12% | 96.43% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.34% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.14% | 97.09% |
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 | 102251846 |
| LOTUS | LTS0176714 |
| wikiData | Q105140327 |