[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate
| Internal ID | 84aa9047-29bd-4c02-bddf-b8dbc596292e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-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/C31H38O8/c1-7-18(2)13-14-30(6)19(3)15-26(34)31-24(28(36-20(4)32)39-29(31)37-21(5)33)16-23(17-25(30)31)38-27(35)22-11-9-8-10-12-22/h7-13,16,19,23,25-26,28-29,34H,1,14-15,17H2,2-6H3/b18-13+/t19-,23+,25+,26-,28-,29-,30+,31-/m0/s1 |
| InChI Key | VTZWGFLNNUDMPY-HACPLIHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O8 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-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/2023/11/5f5c6390-8809-11ee-890f-950b2fdbaaa4.jpg "2D Structure of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-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 | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.7415 | 74.15% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5991 | 59.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8482 | 84.82% |
| OATP1B3 inhibitior | - | 0.2637 | 26.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9422 | 94.22% |
| P-glycoprotein inhibitior | + | 0.8149 | 81.49% |
| P-glycoprotein substrate | - | 0.5136 | 51.36% |
| CYP3A4 substrate | + | 0.6946 | 69.46% |
| 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 | + | 0.7894 | 78.94% |
| CYP inhibitory promiscuity | - | 0.7152 | 71.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5089 | 50.89% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | + | 0.5423 | 54.23% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8242 | 82.42% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5089 | 50.89% |
| skin sensitisation | - | 0.7953 | 79.53% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5136 | 51.36% |
| Acute Oral Toxicity (c) | I | 0.4813 | 48.13% |
| Estrogen receptor binding | + | 0.7552 | 75.52% |
| Androgen receptor binding | + | 0.6226 | 62.26% |
| Thyroid receptor binding | + | 0.6125 | 61.25% |
| Glucocorticoid receptor binding | + | 0.7719 | 77.19% |
| Aromatase binding | + | 0.5760 | 57.60% |
| PPAR gamma | + | 0.7176 | 71.76% |
| Honey bee toxicity | - | 0.7601 | 76.01% |
| 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 | 96.60% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.12% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.39% | 96.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.74% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.99% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.30% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.88% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.35% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.06% | 99.17% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 82.72% | 88.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.12% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.92% | 91.07% |
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 | 163193593 |
| LOTUS | LTS0020712 |
| wikiData | Q105293134 |