[(1R,3S,4E,8R,10E,14S)-8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
| Internal ID | 8018e9a6-e72b-457c-86e5-45568c75b82c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | [(1R,3S,4E,8R,10E,14S)-8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate |
| SMILES (Canonical) | CC1=CCC(CCC(=CC(CC2(C(O2)CC1)C)OC(=O)C)C)C(C)(C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\C[C@@H](CC/C(=C/[C@H](C[C@@]2([C@@H](O2)CC1)C)OC(=O)C)/C)C(C)(C)OC(=O)C |
| InChI | InChI=1S/C24H38O5/c1-16-8-11-20(23(5,6)28-19(4)26)12-9-17(2)14-21(27-18(3)25)15-24(7)22(29-24)13-10-16/h8,14,20-22H,9-13,15H2,1-7H3/b16-8+,17-14+/t20-,21+,22-,24+/m0/s1 |
| InChI Key | HJGOJYQZBZIJIS-NETDCELKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4E,8R,10E,14S)-8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/25d32ca0-8181-11ee-a129-73c7944397fd.jpg "2D Structure of [(1R,3S,4E,8R,10E,14S)-8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6684 | 66.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8694 | 86.94% |
| P-glycoprotein inhibitior | + | 0.7099 | 70.99% |
| P-glycoprotein substrate | - | 0.7090 | 70.90% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.7749 | 77.49% |
| CYP2C9 inhibition | - | 0.6649 | 66.49% |
| CYP2C19 inhibition | - | 0.6576 | 65.76% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | + | 0.5220 | 52.20% |
| CYP2C8 inhibition | + | 0.5086 | 50.86% |
| CYP inhibitory promiscuity | - | 0.9521 | 95.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8243 | 82.43% |
| Carcinogenicity (trinary) | Non-required | 0.6278 | 62.78% |
| Eye corrosion | - | 0.9609 | 96.09% |
| Eye irritation | - | 0.8723 | 87.23% |
| Skin irritation | - | 0.5514 | 55.14% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6795 | 67.95% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.5704 | 57.04% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6469 | 64.69% |
| Acute Oral Toxicity (c) | III | 0.5798 | 57.98% |
| Estrogen receptor binding | + | 0.6991 | 69.91% |
| Androgen receptor binding | + | 0.5547 | 55.47% |
| Thyroid receptor binding | + | 0.5663 | 56.63% |
| Glucocorticoid receptor binding | + | 0.7164 | 71.64% |
| Aromatase binding | + | 0.6396 | 63.96% |
| PPAR gamma | + | 0.5668 | 56.68% |
| Honey bee toxicity | - | 0.8147 | 81.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 | 96.16% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.00% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.93% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.62% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.51% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.14% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.72% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.26% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.14% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.93% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
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 | 163007469 |
| LOTUS | LTS0234486 |
| wikiData | Q105029243 |