(1R,5S,6S,9S)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one
| Internal ID | 96565386-d58d-49b4-9120-c54e67da5160 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,5S,6S,9S)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-9-13(17)6-12-11-5-4-10(7-16)15(9,12)8-14(11,2)3/h10-12,16H,1,4-8H2,2-3H3/t10-,11+,12+,15+/m1/s1 |
| InChI Key | IPNFIJZLKRHDGH-YXMPFFBPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,5S,6S,9S)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r5s6s9s-9-hydroxymethyl-1111-dimethyl-2-methylidenetricyclo432015undecan-3-one.jpg "2D Structure of (1R,5S,6S,9S)-9-(hydroxymethyl)-11,11-dimethyl-2-methylidenetricyclo[4.3.2.01,5]undecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7277 | 72.77% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6731 | 67.31% |
| OATP2B1 inhibitior | - | 0.8475 | 84.75% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5837 | 58.37% |
| BSEP inhibitior | - | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | - | 0.9276 | 92.76% |
| P-glycoprotein substrate | - | 0.9069 | 90.69% |
| CYP3A4 substrate | + | 0.5619 | 56.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | - | 0.8894 | 88.94% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.8428 | 84.28% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.7905 | 79.05% |
| CYP2C8 inhibition | - | 0.9145 | 91.45% |
| CYP inhibitory promiscuity | - | 0.8300 | 83.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6047 | 60.47% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | + | 0.7258 | 72.58% |
| Skin irritation | - | 0.6242 | 62.42% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4901 | 49.01% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5008 | 50.08% |
| skin sensitisation | - | 0.5675 | 56.75% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7206 | 72.06% |
| Acute Oral Toxicity (c) | III | 0.7546 | 75.46% |
| Estrogen receptor binding | - | 0.4857 | 48.57% |
| Androgen receptor binding | - | 0.4907 | 49.07% |
| Thyroid receptor binding | - | 0.7094 | 70.94% |
| Glucocorticoid receptor binding | - | 0.5888 | 58.88% |
| Aromatase binding | - | 0.7133 | 71.33% |
| PPAR gamma | - | 0.8369 | 83.69% |
| Honey bee toxicity | - | 0.9137 | 91.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 95.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.73% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.18% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.06% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.87% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.42% | 93.04% |
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 | 101985611 |
| LOTUS | LTS0074770 |
| wikiData | Q105117339 |