(5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl) acetate
| Internal ID | bceabed5-fbd9-4faf-85f4-0e3a073d6bcc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl) acetate |
| SMILES (Canonical) | CC1=CCCC(C(CC2C(C(C(=CCC1)C)OC(=O)C)OC(=O)C2=C)O)(C)O |
| SMILES (Isomeric) | CC1=CCCC(C(CC2C(C(C(=CCC1)C)OC(=O)C)OC(=O)C2=C)O)(C)O |
| InChI | InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3 |
| InChI Key | LOBTUTHTMBAWQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7a8fae10-8197-11ee-a652-0dd64f003be8.jpg "2D Structure of (5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9569 | 95.69% |
| Caco-2 | + | 0.5661 | 56.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7062 | 70.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.8749 | 87.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7342 | 73.42% |
| BSEP inhibitior | + | 0.5584 | 55.84% |
| P-glycoprotein inhibitior | - | 0.5283 | 52.83% |
| P-glycoprotein substrate | - | 0.6417 | 64.17% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.5288 | 52.88% |
| CYP2C9 inhibition | - | 0.7105 | 71.05% |
| CYP2C19 inhibition | - | 0.6562 | 65.62% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | + | 0.5739 | 57.39% |
| CYP2C8 inhibition | + | 0.5645 | 56.45% |
| CYP inhibitory promiscuity | - | 0.9639 | 96.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9113 | 91.13% |
| Skin irritation | + | 0.5643 | 56.43% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7224 | 72.24% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6074 | 60.74% |
| skin sensitisation | - | 0.8141 | 81.41% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5838 | 58.38% |
| Acute Oral Toxicity (c) | III | 0.3659 | 36.59% |
| Estrogen receptor binding | + | 0.6654 | 66.54% |
| Androgen receptor binding | + | 0.6287 | 62.87% |
| Thyroid receptor binding | + | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | + | 0.7461 | 74.61% |
| Aromatase binding | - | 0.5827 | 58.27% |
| PPAR gamma | + | 0.5588 | 55.88% |
| Honey bee toxicity | - | 0.6708 | 67.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.92% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.04% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.93% | 97.79% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.99% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.48% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.30% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.04% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.73% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.43% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.29% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.28% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.34% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.20% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73172789 |
| LOTUS | LTS0056431 |
| wikiData | Q105154620 |