(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one
| Internal ID | 677ec5b0-f0fe-4c08-a9fa-b5be142369e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one |
| SMILES (Canonical) | CC1CCC=C2C1(C3C(C(=O)OC3(CC2)O)C)C |
| SMILES (Isomeric) | C[C@H]1CCC=C2[C@@]1([C@H]3[C@@H](C(=O)O[C@]3(CC2)O)C)C |
| InChI | InChI=1S/C15H22O3/c1-9-5-4-6-11-7-8-15(17)12(14(9,11)3)10(2)13(16)18-15/h6,9-10,12,17H,4-5,7-8H2,1-3H3/t9-,10-,12+,14+,15-/m0/s1 |
| InChI Key | YRKNTNGCXCUPAE-JPXUEEETSA-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 | 2.70 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/704361d0-85cb-11ee-9d33-cf8cc5884cfe.jpg "2D Structure of (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8067 | 80.67% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6695 | 66.95% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein inhibitior | - | 0.9070 | 90.70% |
| P-glycoprotein substrate | - | 0.8532 | 85.32% |
| CYP3A4 substrate | + | 0.5776 | 57.76% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.6718 | 67.18% |
| CYP2C9 inhibition | - | 0.8984 | 89.84% |
| CYP2C19 inhibition | - | 0.8726 | 87.26% |
| CYP2D6 inhibition | - | 0.9644 | 96.44% |
| CYP1A2 inhibition | - | 0.6932 | 69.32% |
| CYP2C8 inhibition | - | 0.7369 | 73.69% |
| CYP inhibitory promiscuity | - | 0.9396 | 93.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4521 | 45.21% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9654 | 96.54% |
| Skin irritation | + | 0.6431 | 64.31% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6028 | 60.28% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | - | 0.7283 | 72.83% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6237 | 62.37% |
| Acute Oral Toxicity (c) | IV | 0.3677 | 36.77% |
| Estrogen receptor binding | - | 0.5373 | 53.73% |
| Androgen receptor binding | + | 0.6654 | 66.54% |
| Thyroid receptor binding | - | 0.5944 | 59.44% |
| Glucocorticoid receptor binding | + | 0.5450 | 54.50% |
| Aromatase binding | - | 0.5918 | 59.18% |
| PPAR gamma | - | 0.5938 | 59.38% |
| Honey bee toxicity | - | 0.9125 | 91.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.40% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.13% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.01% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.76% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.38% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.17% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.64% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.04% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.46% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.95% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.63% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.99% | 86.33% |
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 | 101316747 |
| LOTUS | LTS0032637 |
| wikiData | Q105352847 |