3a-Hydroxy-7,9a,9b-trimethyl-1,3a,4,5a,8,9,9a,9b-octahydrocyclopenta[c]chromen-3(2H)-one
| Internal ID | 9abb0f07-f33f-4439-be2e-1e7ec947b8c3 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-10-4-6-13(2)12(8-10)18-9-15(17)11(16)5-7-14(13,15)3/h8,12,17H,4-7,9H2,1-3H3 |
| InChI Key | ALCGWQGTELZSPT-UHFFFAOYSA-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 | 1.20 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| ALCGWQGTELZSPT-UHFFFAOYSA-N |
| 3a-Hydroxy-7,9a,9b-trimethyl-1,3a,4,5a,8,9,9a,9b-octahydrocyclopenta[c]chromen-3(2H)-one # |
![2D Structure of 3a-Hydroxy-7,9a,9b-trimethyl-1,3a,4,5a,8,9,9a,9b-octahydrocyclopenta[c]chromen-3(2H)-one](https://plantaedb.com/storage/docs/compounds/2023/11/3a-hydroxy-79a9b-trimethyl-1245a89-hexahydrocyclopentacchromen-3-one.jpg "2D Structure of 3a-Hydroxy-7,9a,9b-trimethyl-1,3a,4,5a,8,9,9a,9b-octahydrocyclopenta[c]chromen-3(2H)-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.8142 | 81.42% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7505 | 75.05% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9762 | 97.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5148 | 51.48% |
| BSEP inhibitior | - | 0.6968 | 69.68% |
| P-glycoprotein inhibitior | - | 0.9541 | 95.41% |
| P-glycoprotein substrate | - | 0.9037 | 90.37% |
| CYP3A4 substrate | + | 0.5883 | 58.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.8787 | 87.87% |
| CYP2C9 inhibition | - | 0.8460 | 84.60% |
| CYP2C19 inhibition | - | 0.7468 | 74.68% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.7513 | 75.13% |
| CYP2C8 inhibition | - | 0.7775 | 77.75% |
| CYP inhibitory promiscuity | - | 0.9499 | 94.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5426 | 54.26% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8560 | 85.60% |
| Skin irritation | + | 0.5412 | 54.12% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6480 | 64.80% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5610 | 56.10% |
| skin sensitisation | - | 0.8367 | 83.67% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4437 | 44.37% |
| Estrogen receptor binding | + | 0.5675 | 56.75% |
| Androgen receptor binding | + | 0.6534 | 65.34% |
| Thyroid receptor binding | - | 0.5413 | 54.13% |
| Glucocorticoid receptor binding | - | 0.5792 | 57.92% |
| Aromatase binding | + | 0.5398 | 53.98% |
| PPAR gamma | - | 0.5367 | 53.67% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9248 | 92.48% |
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 | 92.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.93% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.47% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.24% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.74% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.32% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.16% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.44% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 538485 |
| LOTUS | LTS0005360 |
| wikiData | Q105096138 |