3,4'-dihydroxy-4,4,6',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
| Internal ID | 26ceaef1-ef64-4e9f-8d46-cc2e8b2de47e |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3,4'-dihydroxy-4,4,6',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O4/c1-13-10-17(25)15-11-23(27-20(15)16(13)12-24)14(2)6-7-18-21(3,4)19(26)8-9-22(18,23)5/h10,12,14,18-19,25-26H,6-9,11H2,1-5H3 |
| InChI Key | UOIBNKXNAPXQNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 159096-49-8 |
| JGA09649 |
![2D Structure of 3,4'-dihydroxy-4,4,6',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/b8904de0-867c-11ee-b20c-cb6ed8a1c49c.jpg "2D Structure of 3,4'-dihydroxy-4,4,6',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7872 | 78.72% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8075 | 80.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.6062 | 60.62% |
| P-glycoprotein inhibitior | - | 0.5645 | 56.45% |
| P-glycoprotein substrate | - | 0.7599 | 75.99% |
| CYP3A4 substrate | + | 0.6379 | 63.79% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.7402 | 74.02% |
| CYP3A4 inhibition | - | 0.6378 | 63.78% |
| CYP2C9 inhibition | - | 0.7744 | 77.44% |
| CYP2C19 inhibition | - | 0.7942 | 79.42% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | + | 0.7397 | 73.97% |
| CYP2C8 inhibition | + | 0.5584 | 55.84% |
| CYP inhibitory promiscuity | - | 0.8366 | 83.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5458 | 54.58% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.8261 | 82.61% |
| Skin irritation | - | 0.6106 | 61.06% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7285 | 72.85% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7036 | 70.36% |
| Acute Oral Toxicity (c) | III | 0.4321 | 43.21% |
| Estrogen receptor binding | + | 0.8706 | 87.06% |
| Androgen receptor binding | + | 0.6921 | 69.21% |
| Thyroid receptor binding | + | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | + | 0.8179 | 81.79% |
| Aromatase binding | + | 0.7845 | 78.45% |
| PPAR gamma | + | 0.6864 | 68.64% |
| Honey bee toxicity | - | 0.7995 | 79.95% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.07% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.89% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.02% | 92.94% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.29% | 98.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.30% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.58% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.20% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.59% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.07% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.88% | 90.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.59% | 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 | 85087960 |
| LOTUS | LTS0262204 |
| wikiData | Q104198464 |