(1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol
| Internal ID | 6bb40e94-b9d3-427a-948d-1a5ff1885c5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol |
| SMILES (Canonical) | CC(C)C1=CC(C(CCC=C(CCC2C(O2)(CC1)C)CO)(C)O)O |
| SMILES (Isomeric) | CC(C)/C/1=C/[C@@H]([C@](CC/C=C(/CC[C@H]2[C@@](O2)(CC1)C)\CO)(C)O)O |
| InChI | InChI=1S/C20H34O4/c1-14(2)16-9-11-20(4)18(24-20)8-7-15(13-21)6-5-10-19(3,23)17(22)12-16/h6,12,14,17-18,21-23H,5,7-11,13H2,1-4H3/b15-6-,16-12+/t17-,18-,19+,20-/m0/s1 |
| InChI Key | CTMXVBYCUXIQDP-OOPIJYLLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/ad6027e0-85f3-11ee-9703-3586200d9581.jpg "2D Structure of (1S,4E,6S,7R,10Z,14S)-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-6,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | + | 0.6003 | 60.03% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6407 | 64.07% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5083 | 50.83% |
| BSEP inhibitior | - | 0.5914 | 59.14% |
| P-glycoprotein inhibitior | - | 0.7966 | 79.66% |
| P-glycoprotein substrate | - | 0.6549 | 65.49% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.7769 | 77.69% |
| CYP3A4 inhibition | - | 0.5446 | 54.46% |
| CYP2C9 inhibition | - | 0.7209 | 72.09% |
| CYP2C19 inhibition | - | 0.7771 | 77.71% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.7386 | 73.86% |
| CYP2C8 inhibition | - | 0.7640 | 76.40% |
| CYP inhibitory promiscuity | - | 0.9356 | 93.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6647 | 66.47% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.6285 | 62.85% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4648 | 46.48% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7318 | 73.18% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8487 | 84.87% |
| Acute Oral Toxicity (c) | III | 0.6406 | 64.06% |
| Estrogen receptor binding | + | 0.5268 | 52.68% |
| Androgen receptor binding | - | 0.5777 | 57.77% |
| Thyroid receptor binding | + | 0.7693 | 76.93% |
| Glucocorticoid receptor binding | + | 0.7223 | 72.23% |
| Aromatase binding | - | 0.5732 | 57.32% |
| PPAR gamma | + | 0.5544 | 55.44% |
| Honey bee toxicity | - | 0.8964 | 89.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8562 | 85.62% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.63% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.02% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.86% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.67% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.33% | 92.62% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.20% | 97.50% |
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 | 53495506 |
| LOTUS | LTS0033997 |
| wikiData | Q104969908 |