2-One-13-hydroxy-3,5,8,7(11)-eudesmatetraen-12,8-olide
| Internal ID | ae7308a4-f43b-4b91-876c-7d344255c921 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (8aS)-3-(hydroxymethyl)-5,8a-dimethyl-8H-benzo[f][1]benzofuran-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O4/c1-8-3-9(17)5-15(2)6-13-10(4-12(8)15)11(7-16)14(18)19-13/h3-4,6,16H,5,7H2,1-2H3/t15-/m0/s1 |
| InChI Key | JOUWMMWCDZYSMY-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O4 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.8974 | 89.74% |
| Blood Brain Barrier | + | 0.7517 | 75.17% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7082 | 70.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5446 | 54.46% |
| P-glycoprotein inhibitior | - | 0.9352 | 93.52% |
| P-glycoprotein substrate | - | 0.9033 | 90.33% |
| CYP3A4 substrate | + | 0.5575 | 55.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8969 | 89.69% |
| CYP3A4 inhibition | - | 0.7704 | 77.04% |
| CYP2C9 inhibition | - | 0.7983 | 79.83% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | - | 0.8037 | 80.37% |
| CYP inhibitory promiscuity | - | 0.7226 | 72.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.4297 | 42.97% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.6993 | 69.93% |
| Skin irritation | - | 0.5683 | 56.83% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7917 | 79.17% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6534 | 65.34% |
| skin sensitisation | - | 0.7428 | 74.28% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6056 | 60.56% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.5266 | 52.66% |
| Androgen receptor binding | + | 0.5916 | 59.16% |
| Thyroid receptor binding | - | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | - | 0.5338 | 53.38% |
| Aromatase binding | + | 0.5925 | 59.25% |
| PPAR gamma | + | 0.6390 | 63.90% |
| Honey bee toxicity | - | 0.9147 | 91.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.9375 | 93.75% |
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 | 95.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.18% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.68% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.35% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.49% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.26% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.68% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.26% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.46% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589463 |
| LOTUS | LTS0251562 |
| wikiData | Q105132543 |