[(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
| Internal ID | fd12eafd-6208-4a14-9b57-59817acc3af8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate |
| SMILES (Canonical) | CC1CC(C23C(C1(C)CCC(=C)C=C)CC(C=C2C(OC3OC(=O)C)OC(=O)C)OC(=O)C)OC |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@@]23[C@@H]([C@@]1(C)CCC(=C)C=C)C[C@H](C=C2[C@@H](O[C@@H]3OC(=O)C)OC(=O)C)OC(=O)C)OC |
| InChI | InChI=1S/C27H38O8/c1-9-15(2)10-11-26(7)16(3)12-23(31-8)27-21(13-20(14-22(26)27)32-17(4)28)24(33-18(5)29)35-25(27)34-19(6)30/h9,13,16,20,22-25H,1-2,10-12,14H2,3-8H3/t16-,20-,22+,23+,24+,25-,26-,27-/m0/s1 |
| InChI Key | BZVDIOLNPIHYMD-FIHQBSKBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O8 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/23d4b010-8479-11ee-896f-db85b8a4127e.jpg "2D Structure of [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.6797 | 67.97% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6594 | 65.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.8324 | 83.24% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6600 | 66.00% |
| P-glycoprotein inhibitior | + | 0.7191 | 71.91% |
| P-glycoprotein substrate | + | 0.5218 | 52.18% |
| CYP3A4 substrate | + | 0.6699 | 66.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.5311 | 53.11% |
| CYP2C9 inhibition | - | 0.8332 | 83.32% |
| CYP2C19 inhibition | - | 0.8206 | 82.06% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.5859 | 58.59% |
| CYP2C8 inhibition | + | 0.5896 | 58.96% |
| CYP inhibitory promiscuity | - | 0.7855 | 78.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8487 | 84.87% |
| Skin irritation | - | 0.5283 | 52.83% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6613 | 66.13% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8283 | 82.83% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7754 | 77.54% |
| Acute Oral Toxicity (c) | III | 0.5215 | 52.15% |
| Estrogen receptor binding | + | 0.7978 | 79.78% |
| Androgen receptor binding | + | 0.6274 | 62.74% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.8083 | 80.83% |
| Aromatase binding | + | 0.7297 | 72.97% |
| PPAR gamma | + | 0.7511 | 75.11% |
| Honey bee toxicity | - | 0.6974 | 69.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 98.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.49% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.24% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.17% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.30% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.78% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.59% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.68% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.91% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.25% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.37% | 96.95% |
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 | 73352260 |
| LOTUS | LTS0106211 |
| wikiData | Q104950703 |