6-(Hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
| Internal ID | b23f0864-84fb-43b7-969d-6350d1a69c83 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 6-(hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-14(8-16)6-3-7-15(2)10(14)5-4-9-11(15)13(18)19-12(9)17/h4,10-11,16H,3,5-8H2,1-2H3 |
| InChI Key | NBIGOHIZOSNUHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-(Hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxymethyl-69a-dimethyl-55a7899b-hexahydrobenzoe2benzofuran-13-dione.jpg "2D Structure of 6-(Hydroxymethyl)-6,9a-dimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.8120 | 81.20% |
| Blood Brain Barrier | + | 0.6136 | 61.36% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7617 | 76.17% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | + | 0.6343 | 63.43% |
| BSEP inhibitior | - | 0.8710 | 87.10% |
| P-glycoprotein inhibitior | - | 0.9032 | 90.32% |
| P-glycoprotein substrate | - | 0.8986 | 89.86% |
| CYP3A4 substrate | + | 0.5598 | 55.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8942 | 89.42% |
| CYP3A4 inhibition | - | 0.6910 | 69.10% |
| CYP2C9 inhibition | - | 0.7172 | 71.72% |
| CYP2C19 inhibition | - | 0.8555 | 85.55% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.6909 | 69.09% |
| CYP2C8 inhibition | - | 0.8622 | 86.22% |
| CYP inhibitory promiscuity | - | 0.8695 | 86.95% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5831 | 58.31% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.8231 | 82.31% |
| Skin irritation | - | 0.5874 | 58.74% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5736 | 57.36% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5791 | 57.91% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4897 | 48.97% |
| Acute Oral Toxicity (c) | III | 0.6572 | 65.72% |
| Estrogen receptor binding | + | 0.5815 | 58.15% |
| Androgen receptor binding | + | 0.6005 | 60.05% |
| Thyroid receptor binding | + | 0.5260 | 52.60% |
| Glucocorticoid receptor binding | - | 0.5346 | 53.46% |
| Aromatase binding | - | 0.6069 | 60.69% |
| PPAR gamma | - | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.9268 | 92.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 97.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.91% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.61% | 96.61% |
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 | 85409066 |
| LOTUS | LTS0265956 |
| wikiData | Q105176794 |