3-[[3a,5a,9b-Trimethyl-7-methylidene-2-(2-methylprop-1-enyl)-1,2,4,5,6,8,9,9a-octahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
| Internal ID | 0c39fca0-dea7-432b-ad14-5d8bb8af9b11 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 3-[[3a,5a,9b-trimethyl-7-methylidene-2-(2-methylprop-1-enyl)-1,2,4,5,6,8,9,9a-octahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O4/c1-16(2)13-20-15-27(7)23-10-9-17(3)22(26(23,6)11-12-28(27,8)32-20)14-21-24(29)18(4)19(5)31-25(21)30/h13,20,22-23,29H,3,9-12,14-15H2,1-2,4-8H3 |
| InChI Key | JCMQWUXCWUAYCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[[3a,5a,9b-Trimethyl-7-methylidene-2-(2-methylprop-1-enyl)-1,2,4,5,6,8,9,9a-octahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7c884c40-8380-11ee-afaf-cb53cedbf625.jpg "2D Structure of 3-[[3a,5a,9b-Trimethyl-7-methylidene-2-(2-methylprop-1-enyl)-1,2,4,5,6,8,9,9a-octahydrobenzo[e][1]benzofuran-6-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.5430 | 54.30% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8191 | 81.91% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8044 | 80.44% |
| OATP1B3 inhibitior | - | 0.5800 | 58.00% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9323 | 93.23% |
| P-glycoprotein inhibitior | + | 0.6886 | 68.86% |
| P-glycoprotein substrate | - | 0.6814 | 68.14% |
| CYP3A4 substrate | + | 0.7165 | 71.65% |
| CYP2C9 substrate | + | 0.6881 | 68.81% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5988 | 59.88% |
| CYP2C19 inhibition | - | 0.5818 | 58.18% |
| CYP2D6 inhibition | - | 0.9026 | 90.26% |
| CYP1A2 inhibition | + | 0.5697 | 56.97% |
| CYP2C8 inhibition | + | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.7733 | 77.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6268 | 62.68% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.6337 | 63.37% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4283 | 42.83% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6922 | 69.22% |
| skin sensitisation | - | 0.7449 | 74.49% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6055 | 60.55% |
| Acute Oral Toxicity (c) | I | 0.3615 | 36.15% |
| Estrogen receptor binding | + | 0.8080 | 80.80% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.7136 | 71.36% |
| Glucocorticoid receptor binding | + | 0.8392 | 83.92% |
| Aromatase binding | + | 0.8425 | 84.25% |
| PPAR gamma | + | 0.7225 | 72.25% |
| Honey bee toxicity | - | 0.7414 | 74.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.95% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.78% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.62% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.49% | 96.61% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.26% | 99.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.96% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.18% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.10% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.06% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.11% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.97% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.99% | 94.73% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.07% | 97.50% |
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 | 162816163 |
| LOTUS | LTS0204357 |
| wikiData | Q104169389 |