(4aR,5S,8R,9aR)-8-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-2-one
| Internal ID | 0d65c1d2-6838-4595-888f-4c808ec6a7c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4aR,5S,8R,9aR)-8-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h6,8,12-13,16H,4-5,7H2,1-3H3/t8-,12+,13+,15+/m0/s1 |
| InChI Key | YMWUFVDLAIZPKY-VFJFRJDUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4aR,5S,8R,9aR)-8-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4ar5s8r9ar-8-hydroxy-34a5-trimethyl-456789a-hexahydrobenzof1benzofuran-2-one.jpg "2D Structure of (4aR,5S,8R,9aR)-8-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8431 | 84.31% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7569 | 75.69% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9169 | 91.69% |
| P-glycoprotein inhibitior | - | 0.9272 | 92.72% |
| P-glycoprotein substrate | - | 0.8650 | 86.50% |
| CYP3A4 substrate | + | 0.5957 | 59.57% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.5977 | 59.77% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | - | 0.6925 | 69.25% |
| CYP2C8 inhibition | - | 0.9267 | 92.67% |
| CYP inhibitory promiscuity | - | 0.8932 | 89.32% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4958 | 49.58% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | + | 0.6682 | 66.82% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6080 | 60.80% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5208 | 52.08% |
| skin sensitisation | - | 0.7260 | 72.60% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5095 | 50.95% |
| Acute Oral Toxicity (c) | III | 0.5622 | 56.22% |
| Estrogen receptor binding | - | 0.6857 | 68.57% |
| Androgen receptor binding | - | 0.6124 | 61.24% |
| Thyroid receptor binding | - | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | - | 0.4674 | 46.74% |
| Aromatase binding | - | 0.6988 | 69.88% |
| PPAR gamma | - | 0.6521 | 65.21% |
| Honey bee toxicity | - | 0.9225 | 92.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.31% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.24% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.21% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.81% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.51% | 87.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.57% | 100.00% |
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 | 44575412 |
| LOTUS | LTS0121322 |
| wikiData | Q105350788 |