8a-hydroxy-3-(hydroxymethyl)-8-methoxy-4a,5-dimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
| Internal ID | 9b5aa4b1-8d1c-4437-86a9-d3a4768f98fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 8a-hydroxy-3-(hydroxymethyl)-8-methoxy-4a,5-dimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O5/c1-9-4-5-13(20-3)16(19)7-12-10(6-15(9,16)2)11(8-17)14(18)21-12/h9,12-13,17,19H,4-8H2,1-3H3 |
| InChI Key | BNVXZZZXSKOUHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 8a-hydroxy-3-(hydroxymethyl)-8-methoxy-4a,5-dimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3308f900-85ce-11ee-99d3-a70193be53b1.jpg "2D Structure of 8a-hydroxy-3-(hydroxymethyl)-8-methoxy-4a,5-dimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.6972 | 69.72% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7983 | 79.83% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6042 | 60.42% |
| BSEP inhibitior | - | 0.7711 | 77.11% |
| P-glycoprotein inhibitior | - | 0.8558 | 85.58% |
| P-glycoprotein substrate | - | 0.7574 | 75.74% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8922 | 89.22% |
| CYP3A4 inhibition | - | 0.5457 | 54.57% |
| CYP2C9 inhibition | - | 0.8212 | 82.12% |
| CYP2C19 inhibition | - | 0.8820 | 88.20% |
| CYP2D6 inhibition | - | 0.9418 | 94.18% |
| CYP1A2 inhibition | - | 0.7917 | 79.17% |
| CYP2C8 inhibition | - | 0.7776 | 77.76% |
| CYP inhibitory promiscuity | - | 0.8453 | 84.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4841 | 48.41% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | + | 0.5999 | 59.99% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5454 | 54.54% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5623 | 56.23% |
| skin sensitisation | - | 0.9331 | 93.31% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6608 | 66.08% |
| Acute Oral Toxicity (c) | III | 0.4438 | 44.38% |
| Estrogen receptor binding | + | 0.6308 | 63.08% |
| Androgen receptor binding | + | 0.5333 | 53.33% |
| Thyroid receptor binding | + | 0.7120 | 71.20% |
| Glucocorticoid receptor binding | + | 0.7117 | 71.17% |
| Aromatase binding | - | 0.6135 | 61.35% |
| PPAR gamma | + | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.8772 | 87.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 | 96.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.11% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.15% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.53% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.05% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.53% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.33% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.60% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.09% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.88% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.59% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.26% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.43% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75149783 |
| LOTUS | LTS0261789 |
| wikiData | Q103816887 |