(8-Hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl) acetate
| Internal ID | 81035a1d-3145-401d-9b0b-b879c367778c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (8-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl) acetate |
| SMILES (Canonical) | CC1=CC(CC(=CC(CC(=CC2C(CC1)C(=C)C(=O)O2)C)OC(=O)C)C)O |
| SMILES (Isomeric) | CC1=CC(CC(=CC(CC(=CC2C(CC1)C(=C)C(=O)O2)C)OC(=O)C)C)O |
| InChI | InChI=1S/C22H30O5/c1-13-6-7-20-16(4)22(25)27-21(20)12-15(3)11-19(26-17(5)23)10-14(2)9-18(24)8-13/h8,10,12,18-21,24H,4,6-7,9,11H2,1-3,5H3 |
| InChI Key | VZFHEYSZOLTWDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (8-Hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3e927600-83e2-11ee-89e2-b98478f5767c.jpg "2D Structure of (8-Hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.6451 | 64.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6169 | 61.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.8658 | 86.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5844 | 58.44% |
| P-glycoprotein inhibitior | - | 0.4350 | 43.50% |
| P-glycoprotein substrate | - | 0.8295 | 82.95% |
| CYP3A4 substrate | + | 0.6262 | 62.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.6713 | 67.13% |
| CYP2C9 inhibition | - | 0.8772 | 87.72% |
| CYP2C19 inhibition | - | 0.8546 | 85.46% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | + | 0.6275 | 62.75% |
| CYP2C8 inhibition | - | 0.6794 | 67.94% |
| CYP inhibitory promiscuity | - | 0.9429 | 94.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6524 | 65.24% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.8663 | 86.63% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4143 | 41.43% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6657 | 66.57% |
| skin sensitisation | - | 0.7523 | 75.23% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6311 | 63.11% |
| Acute Oral Toxicity (c) | III | 0.4928 | 49.28% |
| Estrogen receptor binding | + | 0.5608 | 56.08% |
| Androgen receptor binding | + | 0.5512 | 55.12% |
| Thyroid receptor binding | - | 0.5363 | 53.63% |
| Glucocorticoid receptor binding | + | 0.6130 | 61.30% |
| Aromatase binding | - | 0.6375 | 63.75% |
| PPAR gamma | - | 0.5079 | 50.79% |
| Honey bee toxicity | - | 0.7819 | 78.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 94.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.06% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.41% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.35% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.86% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.56% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
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 | 85275159 |
| LOTUS | LTS0090438 |
| wikiData | Q105299734 |