[1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(2-methylidenebut-3-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate
| Internal ID | adfed0b4-1d83-4759-ade4-1bbce8a52364 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(2-methylidenebut-3-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O8/c1-7-17(2)16-29(6)18(3)13-25(33)30-23(27(35-19(4)31)38-28(30)36-20(5)32)14-22(15-24(29)30)37-26(34)21-11-9-8-10-12-21/h7-12,14,18,22,24-25,27-28,33H,1-2,13,15-16H2,3-6H3 |
| InChI Key | NJJNZICPJQSEHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O8 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(2-methylidenebut-3-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/476d57c0-8506-11ee-ae7d-cde50a35a7d3.jpg "2D Structure of [1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(2-methylidenebut-3-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.7816 | 78.16% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5991 | 59.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8366 | 83.66% |
| OATP1B3 inhibitior | - | 0.2637 | 26.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9429 | 94.29% |
| P-glycoprotein inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein substrate | - | 0.5260 | 52.60% |
| CYP3A4 substrate | + | 0.6890 | 68.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | + | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.7678 | 76.78% |
| CYP2C19 inhibition | - | 0.7453 | 74.53% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.5667 | 56.67% |
| CYP2C8 inhibition | + | 0.8401 | 84.01% |
| CYP inhibitory promiscuity | - | 0.7152 | 71.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5089 | 50.89% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | + | 0.5423 | 54.23% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6515 | 65.15% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5954 | 59.54% |
| skin sensitisation | - | 0.7953 | 79.53% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6344 | 63.44% |
| Acute Oral Toxicity (c) | I | 0.4813 | 48.13% |
| Estrogen receptor binding | + | 0.7077 | 70.77% |
| Androgen receptor binding | + | 0.6247 | 62.47% |
| Thyroid receptor binding | + | 0.5532 | 55.32% |
| Glucocorticoid receptor binding | + | 0.7616 | 76.16% |
| Aromatase binding | + | 0.5910 | 59.10% |
| PPAR gamma | + | 0.6950 | 69.50% |
| Honey bee toxicity | - | 0.7538 | 75.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.40% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.03% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.26% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.11% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.52% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 87.17% | 97.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.97% | 87.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.39% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.11% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.48% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.70% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.56% | 91.07% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 80.74% | 88.18% |
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 | 162889378 |
| LOTUS | LTS0115255 |
| wikiData | Q105180170 |