(5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl) acetate
| Internal ID | e91048e4-6bf5-4562-8bb5-b3db8192db4c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(30-13(2)25)21(31-14(3)26)24(28)22(4,5)9-7-18(27)23(16,24)6/h8,10,16,19-21,28H,1,7,9,11H2,2-6H3 |
| InChI Key | ZZMDEZKJZXKYRT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f2ab7fa0-81f0-11ee-b69e-e79efc848cae.jpg "2D Structure of (5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.5515 | 55.15% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7826 | 78.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8747 | 87.47% |
| OATP1B3 inhibitior | - | 0.7414 | 74.14% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5103 | 51.03% |
| BSEP inhibitior | - | 0.4810 | 48.10% |
| P-glycoprotein inhibitior | + | 0.5860 | 58.60% |
| P-glycoprotein substrate | - | 0.7233 | 72.33% |
| CYP3A4 substrate | + | 0.6787 | 67.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.6250 | 62.50% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5192 | 51.92% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | + | 0.7731 | 77.31% |
| CYP2C8 inhibition | - | 0.6716 | 67.16% |
| CYP inhibitory promiscuity | - | 0.7454 | 74.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5720 | 57.20% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.5902 | 59.02% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4107 | 41.07% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7595 | 75.95% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6435 | 64.35% |
| Acute Oral Toxicity (c) | III | 0.4098 | 40.98% |
| Estrogen receptor binding | + | 0.6394 | 63.94% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | + | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | + | 0.6240 | 62.40% |
| PPAR gamma | + | 0.6545 | 65.45% |
| Honey bee toxicity | - | 0.7616 | 76.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.95% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.18% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.10% | 97.79% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.12% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.13% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.40% | 90.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.05% | 98.03% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.69% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162906146 |
| LOTUS | LTS0196401 |
| wikiData | Q105386902 |