[2-hydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[g]azulen-1-yl] acetate
| Internal ID | e58c864b-88b2-4977-9f89-853017285208 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [2-hydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[g]azulen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-12(2)18-19(26)20(27-13(3)24)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,23,26H,6-9,11H2,1-5H3 |
| InChI Key | RMTWHDQPUKBGIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [2-hydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[g]azulen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f43b3320-854a-11ee-9e89-c3ecf833dfd8.jpg "2D Structure of [2-hydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[g]azulen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.6784 | 67.84% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8762 | 87.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.8638 | 86.38% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5593 | 55.93% |
| BSEP inhibitior | + | 0.5859 | 58.59% |
| P-glycoprotein inhibitior | - | 0.5552 | 55.52% |
| P-glycoprotein substrate | - | 0.6708 | 67.08% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.9044 | 90.44% |
| CYP3A4 inhibition | - | 0.8526 | 85.26% |
| CYP2C9 inhibition | - | 0.6172 | 61.72% |
| CYP2C19 inhibition | - | 0.8991 | 89.91% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.7212 | 72.12% |
| CYP2C8 inhibition | - | 0.7546 | 75.46% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9165 | 91.65% |
| Skin irritation | + | 0.5834 | 58.34% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.7278 | 72.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4735 | 47.35% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6143 | 61.43% |
| skin sensitisation | - | 0.8867 | 88.67% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7857 | 78.57% |
| Acute Oral Toxicity (c) | III | 0.6996 | 69.96% |
| Estrogen receptor binding | + | 0.6544 | 65.44% |
| Androgen receptor binding | - | 0.4848 | 48.48% |
| Thyroid receptor binding | + | 0.5652 | 56.52% |
| Glucocorticoid receptor binding | + | 0.7507 | 75.07% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.6623 | 66.23% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.94% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.24% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.99% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.36% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.78% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.56% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.29% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.11% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.57% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.16% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.71% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.05% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.60% | 98.59% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.59% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162861719 |
| LOTUS | LTS0192734 |
| wikiData | Q104196753 |