(1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
| Internal ID | 454b7d05-4154-43ae-a327-e64ee3275a65 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/t23-,24-,25-/m1/s1 |
| InChI Key | KEWHXPJNBRKPIV-UBFVSLLYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40 |
| Molecular Weight | 340.60 g/mol |
| Exact Mass | 340.313001276 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 8.18 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene](https://plantaedb.com/storage/docs/compounds/2023/11/1r9s11r-11-48-dimethylnona-37-dienyl-411-dimethyl-8-methylidenebicyclo720undec-4-ene.jpg "2D Structure of (1R,9S,11R)-11-(4,8-dimethylnona-3,7-dienyl)-4,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.7032 | 70.32% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5777 | 57.77% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8238 | 82.38% |
| P-glycoprotein inhibitior | + | 0.6462 | 64.62% |
| P-glycoprotein substrate | - | 0.7352 | 73.52% |
| CYP3A4 substrate | + | 0.6319 | 63.19% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8665 | 86.65% |
| CYP2C9 inhibition | - | 0.6645 | 66.45% |
| CYP2C19 inhibition | - | 0.6581 | 65.81% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.6533 | 65.33% |
| CYP2C8 inhibition | + | 0.5297 | 52.97% |
| CYP inhibitory promiscuity | - | 0.7707 | 77.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Warning | 0.4598 | 45.98% |
| Eye corrosion | - | 0.8357 | 83.57% |
| Eye irritation | - | 0.8606 | 86.06% |
| Skin irritation | + | 0.6021 | 60.21% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8128 | 81.28% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6697 | 66.97% |
| Acute Oral Toxicity (c) | III | 0.8395 | 83.95% |
| Estrogen receptor binding | + | 0.6284 | 62.84% |
| Androgen receptor binding | - | 0.5135 | 51.35% |
| Thyroid receptor binding | + | 0.6250 | 62.50% |
| Glucocorticoid receptor binding | + | 0.5568 | 55.68% |
| Aromatase binding | - | 0.5537 | 55.37% |
| PPAR gamma | + | 0.6585 | 65.85% |
| Honey bee toxicity | - | 0.8442 | 84.42% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 97.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.88% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.01% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.07% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.55% | 92.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.67% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.74% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.52% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.40% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.40% | 91.24% |
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 | 139583648 |
| LOTUS | LTS0251290 |
| wikiData | Q75064981 |