(1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
| Internal ID | 012908bc-d53c-406f-922a-43d1b3480719 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one |
| SMILES (Canonical) | CC1CC(=O)C=C2C1(C3C(C(OC3CC2)O)C)C |
| SMILES (Isomeric) | C[C@H]1CC(=O)C=C2[C@@]1([C@H]3[C@@H]([C@H](O[C@@H]3CC2)O)C)C |
| InChI | InChI=1S/C15H22O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,12-14,17H,4-6H2,1-3H3/t8-,9-,12+,13-,14-,15+/m0/s1 |
| InChI Key | YSPNXMNAXPOMIB-HRZZGELUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/dac804e0-859f-11ee-b552-e174437b6bac.jpg "2D Structure of (1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8728 | 87.28% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6489 | 64.89% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8349 | 83.49% |
| OATP1B3 inhibitior | + | 0.9742 | 97.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7910 | 79.10% |
| P-glycoprotein inhibitior | - | 0.8487 | 84.87% |
| P-glycoprotein substrate | - | 0.8547 | 85.47% |
| CYP3A4 substrate | + | 0.5898 | 58.98% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.7100 | 71.00% |
| CYP2C9 inhibition | - | 0.9110 | 91.10% |
| CYP2C19 inhibition | - | 0.8051 | 80.51% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | + | 0.7033 | 70.33% |
| CYP2C8 inhibition | - | 0.8849 | 88.49% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4559 | 45.59% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9753 | 97.53% |
| Skin irritation | + | 0.6679 | 66.79% |
| Skin corrosion | - | 0.8850 | 88.50% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6399 | 63.99% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.6546 | 65.46% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6256 | 62.56% |
| Acute Oral Toxicity (c) | III | 0.6839 | 68.39% |
| Estrogen receptor binding | - | 0.7078 | 70.78% |
| Androgen receptor binding | + | 0.6461 | 64.61% |
| Thyroid receptor binding | - | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | - | 0.5630 | 56.30% |
| Aromatase binding | - | 0.6965 | 69.65% |
| PPAR gamma | + | 0.5434 | 54.34% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 96.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.78% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.62% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.48% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.55% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.26% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.94% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.19% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.08% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.58% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.54% | 98.46% |
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 | 16723446 |
| LOTUS | LTS0197254 |
| wikiData | Q105360520 |