(7'-formyl-4'-hydroxy-1,1,4a,6,6'-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl) acetate
| Internal ID | 08f3c7cd-1964-4dd3-a0f9-ec516aee381d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (7'-formyl-4'-hydroxy-1,1,4a,6,6'-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O5/c1-14-11-19(28)17-12-25(30-22(17)18(14)13-26)15(2)7-8-20-23(4,5)21(29-16(3)27)9-10-24(20,25)6/h11,13,15,20-21,28H,7-10,12H2,1-6H3 |
| InChI Key | DBXHPZZOVLNOBW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (7'-formyl-4'-hydroxy-1,1,4a,6,6'-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/50935550-866d-11ee-97be-cd2c21203baa.jpg "2D Structure of (7'-formyl-4'-hydroxy-1,1,4a,6,6'-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.7046 | 70.46% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8536 | 85.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8126 | 81.26% |
| OATP1B3 inhibitior | - | 0.2294 | 22.94% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7707 | 77.07% |
| P-glycoprotein inhibitior | + | 0.6294 | 62.94% |
| P-glycoprotein substrate | - | 0.6977 | 69.77% |
| CYP3A4 substrate | + | 0.6681 | 66.81% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.7039 | 70.39% |
| CYP2C9 inhibition | - | 0.5391 | 53.91% |
| CYP2C19 inhibition | - | 0.7134 | 71.34% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | + | 0.5374 | 53.74% |
| CYP2C8 inhibition | + | 0.7168 | 71.68% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6267 | 62.67% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8584 | 85.84% |
| Skin irritation | - | 0.6992 | 69.92% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7510 | 75.10% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8910 | 89.10% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5509 | 55.09% |
| Acute Oral Toxicity (c) | III | 0.4308 | 43.08% |
| Estrogen receptor binding | + | 0.9023 | 90.23% |
| Androgen receptor binding | + | 0.7020 | 70.20% |
| Thyroid receptor binding | + | 0.6744 | 67.44% |
| Glucocorticoid receptor binding | + | 0.8735 | 87.35% |
| Aromatase binding | + | 0.8073 | 80.73% |
| PPAR gamma | + | 0.7797 | 77.97% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.78% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.57% | 93.40% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.30% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.44% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.86% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.92% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.35% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 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 | 162815832 |
| LOTUS | LTS0022675 |
| wikiData | Q103818256 |