(4-Hydroxy-5-oxospiro[1,4,4a,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl) acetate
| Internal ID | 5d79be46-50d9-4515-b888-0c3d28fbe624 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | (4-hydroxy-5-oxospiro[1,4,4a,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1C=CC(C2C1C3(C=CC2=O)OC4=CC=CC5=C4C(=CC=C5)O3)O |
| SMILES (Isomeric) | CC(=O)OC1C=CC(C2C1C3(C=CC2=O)OC4=CC=CC5=C4C(=CC=C5)O3)O |
| InChI | InChI=1S/C22H18O6/c1-12(23)26-18-9-8-14(24)20-15(25)10-11-22(21(18)20)27-16-6-2-4-13-5-3-7-17(28-22)19(13)16/h2-11,14,18,20-21,24H,1H3 |
| InChI Key | AALXDTGORXRTKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O6 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4-Hydroxy-5-oxospiro[1,4,4a,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9d0d2c70-8568-11ee-bb8f-a7963b55fa39.jpg "2D Structure of (4-Hydroxy-5-oxospiro[1,4,4a,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | - | 0.6483 | 64.83% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7614 | 76.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.9827 | 98.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8394 | 83.94% |
| P-glycoprotein inhibitior | - | 0.4795 | 47.95% |
| P-glycoprotein substrate | - | 0.7812 | 78.12% |
| CYP3A4 substrate | + | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.5174 | 51.74% |
| CYP2C9 inhibition | - | 0.6642 | 66.42% |
| CYP2C19 inhibition | - | 0.7849 | 78.49% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.8267 | 82.67% |
| CYP2C8 inhibition | - | 0.6446 | 64.46% |
| CYP inhibitory promiscuity | - | 0.8118 | 81.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Danger | 0.5289 | 52.89% |
| Eye corrosion | - | 0.9624 | 96.24% |
| Eye irritation | - | 0.7474 | 74.74% |
| Skin irritation | - | 0.6100 | 61.00% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6063 | 60.63% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.8988 | 89.88% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | + | 0.7127 | 71.27% |
| Androgen receptor binding | + | 0.6024 | 60.24% |
| Thyroid receptor binding | + | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | - | 0.5087 | 50.87% |
| Aromatase binding | - | 0.5588 | 55.88% |
| PPAR gamma | + | 0.6100 | 61.00% |
| Honey bee toxicity | - | 0.7684 | 76.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9678 | 96.78% |
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 | 98.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.32% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.15% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.47% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.13% | 85.14% |
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 | 162847024 |
| LOTUS | LTS0032572 |
| wikiData | Q103815956 |