(1R,2S,5E,9E,12S,13R)-2,6,10-trimethyl-13-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
| Internal ID | ceea0629-d02f-42ff-a2c8-f809a9e984da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,5E,9E,12S,13R)-2,6,10-trimethyl-13-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol |
| SMILES (Canonical) | CC1=CCCC(C2CC(C(O2)CC(=CCC1)C)C(=C)C)(C)O |
| SMILES (Isomeric) | C/C/1=C\CC[C@]([C@H]2C[C@@H]([C@@H](O2)C/C(=C/CC1)/C)C(=C)C)(C)O |
| InChI | InChI=1S/C20H32O2/c1-14(2)17-13-19-20(5,21)11-7-10-15(3)8-6-9-16(4)12-18(17)22-19/h9-10,17-19,21H,1,6-8,11-13H2,2-5H3/b15-10+,16-9+/t17-,18+,19-,20+/m1/s1 |
| InChI Key | CIDFXDBSTSSVAA-ARXITZDXSA-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) | 29.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5E,9E,12S,13R)-2,6,10-trimethyl-13-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/06443570-82c1-11ee-9101-83c4860eb4cb.jpg "2D Structure of (1R,2S,5E,9E,12S,13R)-2,6,10-trimethyl-13-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.8116 | 81.16% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4502 | 45.02% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6797 | 67.97% |
| P-glycoprotein inhibitior | - | 0.8263 | 82.63% |
| P-glycoprotein substrate | - | 0.7953 | 79.53% |
| CYP3A4 substrate | + | 0.5823 | 58.23% |
| CYP2C9 substrate | - | 0.7846 | 78.46% |
| CYP2D6 substrate | - | 0.7777 | 77.77% |
| CYP3A4 inhibition | - | 0.7247 | 72.47% |
| CYP2C9 inhibition | - | 0.8252 | 82.52% |
| CYP2C19 inhibition | - | 0.6472 | 64.72% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | + | 0.5322 | 53.22% |
| CYP2C8 inhibition | + | 0.4766 | 47.66% |
| CYP inhibitory promiscuity | - | 0.9195 | 91.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5337 | 53.37% |
| Eye corrosion | - | 0.9647 | 96.47% |
| Eye irritation | - | 0.8902 | 89.02% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6764 | 67.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6835 | 68.35% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5663 | 56.63% |
| skin sensitisation | - | 0.5323 | 53.23% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7516 | 75.16% |
| Acute Oral Toxicity (c) | III | 0.6747 | 67.47% |
| Estrogen receptor binding | + | 0.5889 | 58.89% |
| Androgen receptor binding | - | 0.6957 | 69.57% |
| Thyroid receptor binding | + | 0.5882 | 58.82% |
| Glucocorticoid receptor binding | + | 0.7195 | 71.95% |
| Aromatase binding | - | 0.5610 | 56.10% |
| PPAR gamma | + | 0.7368 | 73.68% |
| Honey bee toxicity | - | 0.6699 | 66.99% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8362 | 83.62% |
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 | 97.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.25% | 97.79% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.35% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.27% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.29% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.86% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162868746 |
| LOTUS | LTS0262338 |
| wikiData | Q104959641 |