(6-Hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methyl acetate
| Internal ID | ed432c3e-a856-4f55-b85c-c4bcc3cb403b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-15(2)19-10-8-16(3)7-6-12-22(5)21(26-22)11-9-18(13-20(19)24)14-25-17(4)23/h7,13,19-21,24H,1,6,8-12,14H2,2-5H3 |
| InChI Key | XHPIEOZMYVAMEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6-Hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d7c6fb40-80b3-11ee-8d7c-4f54e790d080.jpg "2D Structure of (6-Hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.5232 | 52.32% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7601 | 76.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5026 | 50.26% |
| BSEP inhibitior | + | 0.8802 | 88.02% |
| P-glycoprotein inhibitior | - | 0.5481 | 54.81% |
| P-glycoprotein substrate | - | 0.6821 | 68.21% |
| CYP3A4 substrate | + | 0.6561 | 65.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.5116 | 51.16% |
| CYP2C9 inhibition | - | 0.6100 | 61.00% |
| CYP2C19 inhibition | - | 0.6652 | 66.52% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | + | 0.5882 | 58.82% |
| CYP2C8 inhibition | + | 0.5889 | 58.89% |
| CYP inhibitory promiscuity | - | 0.8979 | 89.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6641 | 66.41% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8153 | 81.53% |
| Skin irritation | - | 0.5987 | 59.87% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6795 | 67.95% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5794 | 57.94% |
| skin sensitisation | - | 0.7240 | 72.40% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5256 | 52.56% |
| Acute Oral Toxicity (c) | III | 0.6545 | 65.45% |
| Estrogen receptor binding | + | 0.7247 | 72.47% |
| Androgen receptor binding | - | 0.5153 | 51.53% |
| Thyroid receptor binding | + | 0.6039 | 60.39% |
| Glucocorticoid receptor binding | + | 0.7903 | 79.03% |
| Aromatase binding | - | 0.5236 | 52.36% |
| PPAR gamma | + | 0.5958 | 59.58% |
| Honey bee toxicity | - | 0.8166 | 81.66% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 98.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.56% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.88% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.89% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.34% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.89% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.85% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 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 | 3829697 |
| LOTUS | LTS0052102 |
| wikiData | Q105328241 |