(1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol
| Internal ID | dcd2af53-8ff1-47af-b7ab-abae9d7d7a4e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-15(2)20-13-12-19(5,21)11-7-10-16(3)8-6-9-17(4)14-18(20)22-20/h9-10,12-13,15,18,21H,6-8,11,14H2,1-5H3/b13-12+,16-10+,17-9+/t18-,19+,20-/m1/s1 |
| InChI Key | HDDUIGXNGDDITI-HVIIPJPXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/901b0890-8611-11ee-8daa-13e0adb50f8b.jpg "2D Structure of (1S,2E,4S,7E,11E,14R)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-2,7,11-trien-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.7702 | 77.02% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4049 | 40.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9458 | 94.58% |
| OATP1B3 inhibitior | + | 0.9739 | 97.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6709 | 67.09% |
| P-glycoprotein inhibitior | - | 0.8186 | 81.86% |
| P-glycoprotein substrate | - | 0.8289 | 82.89% |
| CYP3A4 substrate | + | 0.5404 | 54.04% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.7658 | 76.58% |
| CYP3A4 inhibition | - | 0.7432 | 74.32% |
| CYP2C9 inhibition | - | 0.6242 | 62.42% |
| CYP2C19 inhibition | - | 0.5597 | 55.97% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | + | 0.5436 | 54.36% |
| CYP2C8 inhibition | - | 0.7256 | 72.56% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.9564 | 95.64% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | + | 0.5259 | 52.59% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8287 | 82.87% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5016 | 50.16% |
| skin sensitisation | + | 0.6378 | 63.78% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6385 | 63.85% |
| Acute Oral Toxicity (c) | III | 0.7550 | 75.50% |
| Estrogen receptor binding | - | 0.6221 | 62.21% |
| Androgen receptor binding | + | 0.5487 | 54.87% |
| Thyroid receptor binding | + | 0.7446 | 74.46% |
| Glucocorticoid receptor binding | + | 0.7539 | 75.39% |
| Aromatase binding | - | 0.5611 | 56.11% |
| PPAR gamma | + | 0.5835 | 58.35% |
| Honey bee toxicity | - | 0.8683 | 86.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7725 | 77.25% |
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 | 95.96% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.33% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.33% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.60% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.09% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.56% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.76% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.22% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.57% | 89.05% |
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 | 162865825 |
| LOTUS | LTS0071965 |
| wikiData | Q105026277 |