(E)-5-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpent-3-en-2-ol
| Internal ID | 2f53291e-9082-4a4e-ba05-9badfcf6e9b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | (E)-5-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpent-3-en-2-ol |
| SMILES (Canonical) | CC1=CCCC(=C)C2CC(C2CC1)(C)CC=CC(C)(C)O |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@@H]2C[C@]([C@H]2CC1)(C)C/C=C/C(C)(C)O |
| InChI | InChI=1S/C20H32O/c1-15-8-6-9-16(2)17-14-20(5,18(17)11-10-15)13-7-12-19(3,4)21/h7-8,12,17-18,21H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18-,20-/m0/s1 |
| InChI Key | BLKYNXQZVZSPOH-FVWQXWQESA-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) | 20.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpent-3-en-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ce4f03c0-8705-11ee-86d5-6d2a7d6f2d38.jpg "2D Structure of (E)-5-[(1R,5E,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-2-methylpent-3-en-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.7813 | 78.13% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5522 | 55.22% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8892 | 88.92% |
| P-glycoprotein inhibitior | - | 0.7950 | 79.50% |
| P-glycoprotein substrate | - | 0.8212 | 82.12% |
| CYP3A4 substrate | + | 0.6042 | 60.42% |
| CYP2C9 substrate | - | 0.5509 | 55.09% |
| CYP2D6 substrate | - | 0.7704 | 77.04% |
| CYP3A4 inhibition | - | 0.7753 | 77.53% |
| CYP2C9 inhibition | - | 0.5303 | 53.03% |
| CYP2C19 inhibition | - | 0.5413 | 54.13% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.5901 | 59.01% |
| CYP2C8 inhibition | + | 0.5840 | 58.40% |
| CYP inhibitory promiscuity | - | 0.7280 | 72.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6130 | 61.30% |
| Eye corrosion | - | 0.9049 | 90.49% |
| Eye irritation | - | 0.9336 | 93.36% |
| Skin irritation | + | 0.6520 | 65.20% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6963 | 69.63% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8179 | 81.79% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7062 | 70.62% |
| Acute Oral Toxicity (c) | III | 0.7882 | 78.82% |
| Estrogen receptor binding | - | 0.5719 | 57.19% |
| Androgen receptor binding | - | 0.5931 | 59.31% |
| Thyroid receptor binding | + | 0.6787 | 67.87% |
| Glucocorticoid receptor binding | + | 0.7036 | 70.36% |
| Aromatase binding | - | 0.6553 | 65.53% |
| PPAR gamma | - | 0.5688 | 56.88% |
| Honey bee toxicity | - | 0.8850 | 88.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 99.39% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 98.36% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.36% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.93% | 97.64% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.51% | 90.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.25% | 92.94% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.03% | 99.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.64% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.28% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163043906 |
| LOTUS | LTS0017141 |
| wikiData | Q104938056 |