(3a,9b-Dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate
| Internal ID | f0d4df75-d911-4dfc-ac96-0b674b35bb4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OC1C2C(CC=C1C)C(CC3(C2(C(=C)CO3)O)O)C |
| SMILES (Isomeric) | CCCCCCCCCC(=O)OC1C2C(CC=C1C)C(CC3(C2(C(=C)CO3)O)O)C |
| InChI | InChI=1S/C25H40O5/c1-5-6-7-8-9-10-11-12-21(26)30-23-17(2)13-14-20-18(3)15-24(27)25(28,22(20)23)19(4)16-29-24/h13,18,20,22-23,27-28H,4-12,14-16H2,1-3H3 |
| InChI Key | TZGWPDGXUWHIHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3a,9b-Dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/734b8f50-855b-11ee-a668-e79559037e27.jpg "2D Structure of (3a,9b-Dihydroxy-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydrobenzo[e][1]benzofuran-9-yl) decanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.5912 | 59.12% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7235 | 72.35% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7542 | 75.42% |
| BSEP inhibitior | + | 0.6289 | 62.89% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5739 | 57.39% |
| CYP3A4 substrate | + | 0.6490 | 64.90% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | + | 0.5699 | 56.99% |
| CYP2C9 inhibition | - | 0.7189 | 71.89% |
| CYP2C19 inhibition | - | 0.7200 | 72.00% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.7503 | 75.03% |
| CYP2C8 inhibition | + | 0.4870 | 48.70% |
| CYP inhibitory promiscuity | - | 0.8190 | 81.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | + | 0.6897 | 68.97% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4371 | 43.71% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8997 | 89.97% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5201 | 52.01% |
| Acute Oral Toxicity (c) | III | 0.4251 | 42.51% |
| Estrogen receptor binding | + | 0.6242 | 62.42% |
| Androgen receptor binding | + | 0.6816 | 68.16% |
| Thyroid receptor binding | - | 0.5144 | 51.44% |
| Glucocorticoid receptor binding | + | 0.6907 | 69.07% |
| Aromatase binding | + | 0.5756 | 57.56% |
| PPAR gamma | - | 0.5140 | 51.40% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8218 | 82.18% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.45% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.21% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.38% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.12% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.94% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.61% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.51% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.56% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.78% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.63% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.41% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.10% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.60% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.31% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.26% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.22% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.03% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163067309 |
| LOTUS | LTS0253174 |
| wikiData | Q105268144 |