1-(3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl)propan-2-one
| Internal ID | 4fdf43ab-8697-42be-b7c9-3f5f56910ad6 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | 1-(3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl)propan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O5/c1-14-6-7-20-24(3,4)21(29)8-9-25(20,5)26(14)12-17-18(28)11-16-13-30-19(10-15(2)27)22(16)23(17)31-26/h11,14,19-21,28-29H,6-10,12-13H2,1-5H3 |
| InChI Key | ONDQSZKGEZTPGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| AKOS040739404 |
![2D Structure of 1-(3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl)propan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/d1533fc0-820c-11ee-a65c-5bb904c4d0e1.jpg "2D Structure of 1-(3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl)propan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6119 | 61.19% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8648 | 86.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8501 | 85.01% |
| OATP1B3 inhibitior | + | 0.9037 | 90.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9132 | 91.32% |
| P-glycoprotein inhibitior | - | 0.4409 | 44.09% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6770 | 67.70% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | + | 0.3576 | 35.76% |
| CYP3A4 inhibition | - | 0.5887 | 58.87% |
| CYP2C9 inhibition | - | 0.7471 | 74.71% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.5386 | 53.86% |
| CYP2C8 inhibition | + | 0.5818 | 58.18% |
| CYP inhibitory promiscuity | - | 0.8091 | 80.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.8545 | 85.45% |
| Skin irritation | - | 0.7322 | 73.22% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4070 | 40.70% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8909 | 89.09% |
| Acute Oral Toxicity (c) | III | 0.5412 | 54.12% |
| Estrogen receptor binding | + | 0.9073 | 90.73% |
| Androgen receptor binding | + | 0.7578 | 75.78% |
| Thyroid receptor binding | + | 0.6157 | 61.57% |
| Glucocorticoid receptor binding | + | 0.8590 | 85.90% |
| Aromatase binding | + | 0.7522 | 75.22% |
| PPAR gamma | + | 0.7657 | 76.57% |
| Honey bee toxicity | - | 0.7434 | 74.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 98.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.47% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.12% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.83% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.55% | 90.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.81% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.17% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.69% | 93.40% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.27% | 91.19% |
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 | 138989987 |
| LOTUS | LTS0229913 |
| wikiData | Q104193535 |