5,8-Dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydrobenzo[e][1]benzofuran-3a,4,9b-triol
| Internal ID | 996c828e-37eb-4ae5-80e3-e5247cf180f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5,8-dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydrobenzo[e][1]benzofuran-3a,4,9b-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-8-4-5-11-10(3)13(16)15(18)14(17,12(11)6-8)9(2)7-19-15/h6,10-13,16-18H,2,4-5,7H2,1,3H3 |
| InChI Key | SODIRLGMHJEFGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,8-Dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydrobenzo[e][1]benzofuran-3a,4,9b-triol](https://plantaedb.com/storage/docs/compounds/2023/11/58-dimethyl-1-methylidene-455a679a-hexahydrobenzoe1benzofuran-3a49b-triol.jpg "2D Structure of 5,8-Dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydrobenzo[e][1]benzofuran-3a,4,9b-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8956 | 89.56% |
| Caco-2 | - | 0.5503 | 55.03% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5588 | 55.88% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9346 | 93.46% |
| P-glycoprotein inhibitior | - | 0.9329 | 93.29% |
| P-glycoprotein substrate | - | 0.8170 | 81.70% |
| CYP3A4 substrate | + | 0.5823 | 58.23% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | - | 0.8195 | 81.95% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.8159 | 81.59% |
| CYP2D6 inhibition | - | 0.8768 | 87.68% |
| CYP1A2 inhibition | - | 0.6263 | 62.63% |
| CYP2C8 inhibition | - | 0.8386 | 83.86% |
| CYP inhibitory promiscuity | - | 0.6790 | 67.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5612 | 56.12% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | - | 0.5765 | 57.65% |
| Skin corrosion | - | 0.8917 | 89.17% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7017 | 70.17% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6824 | 68.24% |
| skin sensitisation | - | 0.8066 | 80.66% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5891 | 58.91% |
| Acute Oral Toxicity (c) | III | 0.5295 | 52.95% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.7228 | 72.28% |
| Thyroid receptor binding | + | 0.6663 | 66.63% |
| Glucocorticoid receptor binding | + | 0.5991 | 59.91% |
| Aromatase binding | - | 0.5191 | 51.91% |
| PPAR gamma | - | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.8696 | 86.96% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 97.12% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.42% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.93% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.32% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.93% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.07% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.64% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.15% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163023435 |
| LOTUS | LTS0215882 |
| wikiData | Q104197474 |