(6,7-dihydroxy-3a,6,9-trimethyl-5-oxo-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulen-4-yl) acetate
| Internal ID | 719193cc-8e74-47b1-8964-110a84cc205c |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | (6,7-dihydroxy-3a,6,9-trimethyl-5-oxo-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulen-4-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-11(2)14-7-8-21(5)17(14)15-9-12(3)10-16(24)18(15)22(6,26)19(25)20(21)27-13(4)23/h9-11,14,17,20,24,26H,7-8H2,1-6H3 |
| InChI Key | KGGPBWHTMLVPDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (6,7-dihydroxy-3a,6,9-trimethyl-5-oxo-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulen-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2508f9b0-8428-11ee-97fd-e909acbac14a.jpg "2D Structure of (6,7-dihydroxy-3a,6,9-trimethyl-5-oxo-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulen-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.7040 | 70.40% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7037 | 70.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5240 | 52.40% |
| P-glycoprotein inhibitior | - | 0.5756 | 57.56% |
| P-glycoprotein substrate | - | 0.7232 | 72.32% |
| CYP3A4 substrate | + | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.8795 | 87.95% |
| CYP2C9 inhibition | - | 0.5421 | 54.21% |
| CYP2C19 inhibition | - | 0.8220 | 82.20% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.5521 | 55.21% |
| CYP2C8 inhibition | - | 0.7370 | 73.70% |
| CYP inhibitory promiscuity | - | 0.9379 | 93.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6190 | 61.90% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8931 | 89.31% |
| Skin irritation | - | 0.5875 | 58.75% |
| Skin corrosion | - | 0.8696 | 86.96% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4090 | 40.90% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | - | 0.7347 | 73.47% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6842 | 68.42% |
| Acute Oral Toxicity (c) | III | 0.5833 | 58.33% |
| Estrogen receptor binding | + | 0.7219 | 72.19% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | + | 0.7424 | 74.24% |
| Aromatase binding | + | 0.5739 | 57.39% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.7965 | 79.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 98.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.55% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.48% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.59% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.17% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.92% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.34% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.34% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.93% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.49% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.46% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.32% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.45% | 91.24% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.71% | 97.53% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.73% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.26% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.01% | 91.03% |
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 | 162853449 |
| LOTUS | LTS0198985 |
| wikiData | Q104170261 |