1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid
| Internal ID | 2befda89-996e-4567-bc39-f1eae2bae639 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O9/c1-11(25)32-16-6-8-22(3,4)24(30)20(33-12(2)26)19(27)18-14(23(16,24)5)10-15-13(7-9-31-15)17(18)21(28)29/h7,9,14,16-20,27,30H,6,8,10H2,1-5H3,(H,28,29) |
| InChI Key | YBEGCLLDMDCPFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O9 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2179dbf0-857c-11ee-aa30-435612091ec0.jpg "2D Structure of 1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9451 | 94.51% |
| Caco-2 | - | 0.6552 | 65.52% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7602 | 76.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.8251 | 82.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.5920 | 59.20% |
| P-glycoprotein inhibitior | - | 0.4444 | 44.44% |
| P-glycoprotein substrate | - | 0.6765 | 67.65% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.6999 | 69.99% |
| CYP2C9 inhibition | - | 0.6791 | 67.91% |
| CYP2C19 inhibition | - | 0.7899 | 78.99% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | + | 0.5438 | 54.38% |
| CYP2C8 inhibition | + | 0.6075 | 60.75% |
| CYP inhibitory promiscuity | - | 0.8552 | 85.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6048 | 60.48% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9311 | 93.11% |
| Skin irritation | - | 0.6519 | 65.19% |
| Skin corrosion | - | 0.8788 | 87.88% |
| Ames mutagenesis | - | 0.7340 | 73.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4409 | 44.09% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6518 | 65.18% |
| Acute Oral Toxicity (c) | III | 0.4510 | 45.10% |
| Estrogen receptor binding | + | 0.7463 | 74.63% |
| Androgen receptor binding | + | 0.7116 | 71.16% |
| Thyroid receptor binding | - | 0.5338 | 53.38% |
| Glucocorticoid receptor binding | + | 0.7146 | 71.46% |
| Aromatase binding | + | 0.5948 | 59.48% |
| PPAR gamma | + | 0.5835 | 58.35% |
| Honey bee toxicity | - | 0.8519 | 85.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 98.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.43% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.22% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.68% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.15% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.83% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.61% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.93% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.42% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.33% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.35% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.13% | 81.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.12% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.07% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72773217 |
| LOTUS | LTS0174515 |
| wikiData | Q105345789 |