(E,4S)-1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4,5-dihydroxy-4-methylpent-2-en-1-one
| Internal ID | e74e217a-afea-4561-9b35-1e406ce5ea05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | (E,4S)-1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4,5-dihydroxy-4-methylpent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-14-6-5-7-15(2)16-12-20(4,17(16)9-8-14)18(22)10-11-19(3,23)13-21/h6,10-11,16-17,21,23H,2,5,7-9,12-13H2,1,3-4H3/b11-10+,14-6-/t16-,17-,19-,20-/m0/s1 |
| InChI Key | PIHJJPQEXCTUBJ-NCNLVPEVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (E,4S)-1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4,5-dihydroxy-4-methylpent-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/8301b670-865c-11ee-bf57-733654f509ea.jpg "2D Structure of (E,4S)-1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4,5-dihydroxy-4-methylpent-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.5689 | 56.89% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5262 | 52.62% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6564 | 65.64% |
| BSEP inhibitior | + | 0.8832 | 88.32% |
| P-glycoprotein inhibitior | - | 0.8102 | 81.02% |
| P-glycoprotein substrate | - | 0.8013 | 80.13% |
| CYP3A4 substrate | + | 0.6360 | 63.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | + | 0.5871 | 58.71% |
| CYP2C9 inhibition | - | 0.7497 | 74.97% |
| CYP2C19 inhibition | - | 0.8126 | 81.26% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.7090 | 70.90% |
| CYP2C8 inhibition | + | 0.5951 | 59.51% |
| CYP inhibitory promiscuity | - | 0.9376 | 93.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.9632 | 96.32% |
| Eye irritation | - | 0.9608 | 96.08% |
| Skin irritation | - | 0.6519 | 65.19% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4604 | 46.04% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5973 | 59.73% |
| skin sensitisation | - | 0.5599 | 55.99% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5752 | 57.52% |
| Acute Oral Toxicity (c) | III | 0.7547 | 75.47% |
| Estrogen receptor binding | + | 0.6051 | 60.51% |
| Androgen receptor binding | + | 0.5408 | 54.08% |
| Thyroid receptor binding | + | 0.6901 | 69.01% |
| Glucocorticoid receptor binding | + | 0.7766 | 77.66% |
| Aromatase binding | + | 0.5528 | 55.28% |
| PPAR gamma | - | 0.5095 | 50.95% |
| Honey bee toxicity | - | 0.8909 | 89.09% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8994 | 89.94% |
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 | 99.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.89% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.26% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.78% | 90.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.50% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.32% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.91% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.84% | 100.00% |
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 | 163027054 |
| LOTUS | LTS0150108 |
| wikiData | Q105209525 |