8-Hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one
| Internal ID | 435600dd-a61c-494d-9e96-f8048fdab0da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | 8-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-12-10-20-8-5-15-18(2,3)7-6-17(22)19(15,4)16(20)9-14(21)13(12)11-20/h12-13,15-17,22H,5-11H2,1-4H3 |
| InChI Key | CKAIYLJZGOPYOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 8-Hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/8-hydroxy-55914-tetramethyltetracyclo11210110049hexadecan-12-one.jpg "2D Structure of 8-Hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6529 | 65.29% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6920 | 69.20% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9189 | 91.89% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6326 | 63.26% |
| P-glycoprotein inhibitior | - | 0.7476 | 74.76% |
| P-glycoprotein substrate | - | 0.8235 | 82.35% |
| CYP3A4 substrate | + | 0.6269 | 62.69% |
| CYP2C9 substrate | + | 0.5319 | 53.19% |
| CYP2D6 substrate | - | 0.7643 | 76.43% |
| CYP3A4 inhibition | - | 0.9003 | 90.03% |
| CYP2C9 inhibition | - | 0.6587 | 65.87% |
| CYP2C19 inhibition | - | 0.8038 | 80.38% |
| CYP2D6 inhibition | - | 0.9666 | 96.66% |
| CYP1A2 inhibition | - | 0.6164 | 61.64% |
| CYP2C8 inhibition | - | 0.8555 | 85.55% |
| CYP inhibitory promiscuity | - | 0.9556 | 95.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6254 | 62.54% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8016 | 80.16% |
| Skin irritation | + | 0.6789 | 67.89% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7588 | 75.88% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.5562 | 55.62% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6652 | 66.52% |
| Acute Oral Toxicity (c) | III | 0.6853 | 68.53% |
| Estrogen receptor binding | + | 0.8308 | 83.08% |
| Androgen receptor binding | + | 0.5494 | 54.94% |
| Thyroid receptor binding | + | 0.5365 | 53.65% |
| Glucocorticoid receptor binding | + | 0.6376 | 63.76% |
| Aromatase binding | + | 0.5207 | 52.07% |
| PPAR gamma | - | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.8748 | 87.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9640 | 96.40% |
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 | 92.68% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.23% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.92% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.11% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.04% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.97% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.38% | 94.75% |
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 | 85079440 |
| LOTUS | LTS0148898 |
| wikiData | Q104962042 |