[(1E,3S,4R,7E,11R,12R)-3-acetyloxy-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
| Internal ID | 2b8e7275-7b6f-4d1e-bfde-88b40eb9192c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | [(1E,3S,4R,7E,11R,12R)-3-acetyloxy-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37ClO5/c1-16(2)21-11-9-17(3)8-7-13-24(6,25)23(28)12-10-20(15-29-18(4)26)14-22(21)30-19(5)27/h8,14,21-23,28H,1,7,9-13,15H2,2-6H3/b17-8+,20-14+/t21-,22+,23-,24-/m1/s1 |
| InChI Key | UAHZWYSHSHABFU-DXWMHCCVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H37ClO5 |
| Molecular Weight | 441.00 g/mol |
| Exact Mass | 440.2329520 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1E,3S,4R,7E,11R,12R)-3-acetyloxy-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/01dce5d0-8649-11ee-bf1d-af7d4425ca6a.jpg "2D Structure of [(1E,3S,4R,7E,11R,12R)-3-acetyloxy-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | - | 0.6329 | 63.29% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8582 | 85.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.8677 | 86.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9446 | 94.46% |
| P-glycoprotein inhibitior | + | 0.6383 | 63.83% |
| P-glycoprotein substrate | - | 0.6527 | 65.27% |
| CYP3A4 substrate | + | 0.6748 | 67.48% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.6501 | 65.01% |
| CYP2C9 inhibition | - | 0.7308 | 73.08% |
| CYP2C19 inhibition | - | 0.8332 | 83.32% |
| CYP2D6 inhibition | - | 0.8779 | 87.79% |
| CYP1A2 inhibition | - | 0.7982 | 79.82% |
| CYP2C8 inhibition | + | 0.6782 | 67.82% |
| CYP inhibitory promiscuity | - | 0.9370 | 93.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7560 | 75.60% |
| Carcinogenicity (trinary) | Non-required | 0.6699 | 66.99% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8780 | 87.80% |
| Skin irritation | - | 0.5207 | 52.07% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4125 | 41.25% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7680 | 76.80% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6963 | 69.63% |
| Acute Oral Toxicity (c) | III | 0.7191 | 71.91% |
| Estrogen receptor binding | + | 0.7329 | 73.29% |
| Androgen receptor binding | - | 0.5990 | 59.90% |
| Thyroid receptor binding | + | 0.5636 | 56.36% |
| Glucocorticoid receptor binding | + | 0.7567 | 75.67% |
| Aromatase binding | - | 0.5639 | 56.39% |
| PPAR gamma | + | 0.6632 | 66.32% |
| Honey bee toxicity | - | 0.7324 | 73.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.35% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.75% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.35% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.33% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.97% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.87% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.70% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.07% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.75% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.01% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.96% | 91.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.92% | 96.38% |
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 | 44481510 |
| LOTUS | LTS0195358 |
| wikiData | Q105268808 |