[1,3-Diacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate
| Internal ID | 3ffb3557-9baf-4f5c-9f52-898e35902312 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [1,3-diacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38O7/c1-7-19(2)13-15-30(6)20(3)14-16-31-25(28(35-21(4)32)38-29(31)36-22(5)33)17-24(18-26(30)31)37-27(34)23-11-9-8-10-12-23/h7-13,17,20,24,26,28-29H,1,14-16,18H2,2-6H3 |
| InChI Key | ARFCSXOVYRXGDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O7 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [1,3-Diacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2fde7b40-85bf-11ee-a291-933697bc223b.jpg "2D Structure of [1,3-Diacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.7236 | 72.36% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6232 | 62.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | - | 0.4875 | 48.75% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9647 | 96.47% |
| P-glycoprotein inhibitior | + | 0.8843 | 88.43% |
| P-glycoprotein substrate | - | 0.5453 | 54.53% |
| CYP3A4 substrate | + | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | + | 0.7718 | 77.18% |
| CYP2C9 inhibition | - | 0.7427 | 74.27% |
| CYP2C19 inhibition | - | 0.6589 | 65.89% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | + | 0.5860 | 58.60% |
| CYP2C8 inhibition | + | 0.7415 | 74.15% |
| CYP inhibitory promiscuity | - | 0.6141 | 61.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5887 | 58.87% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8950 | 89.50% |
| Skin irritation | - | 0.5233 | 52.33% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9033 | 90.33% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5512 | 55.12% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5280 | 52.80% |
| Acute Oral Toxicity (c) | III | 0.5381 | 53.81% |
| Estrogen receptor binding | + | 0.7999 | 79.99% |
| Androgen receptor binding | + | 0.6461 | 64.61% |
| Thyroid receptor binding | + | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | + | 0.8233 | 82.33% |
| Aromatase binding | + | 0.6193 | 61.93% |
| PPAR gamma | + | 0.7456 | 74.56% |
| Honey bee toxicity | - | 0.7750 | 77.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 96.20% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.45% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.59% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 88.08% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.25% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.66% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.38% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.01% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.88% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.04% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.85% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.43% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162929747 |
| LOTUS | LTS0022951 |
| wikiData | Q104917275 |