6'-(4,5-dihydro-1,3-oxazol-2-yl)-7'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2,4'-diol
| Internal ID | 6f14e2a7-3feb-4d02-96eb-c8b0f53180a4 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 6'-(4,5-dihydro-1,3-oxazol-2-yl)-7'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2,4'-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15(22-26-9-10-30-22)17(13-27)21(16)31-25/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3 |
| InChI Key | ZSDLLDNVSGVBTP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H35NO5 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 91.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6'-(4,5-dihydro-1,3-oxazol-2-yl)-7'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2,4'-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2a202390-85ff-11ee-afba-cf6cea3727c6.jpg "2D Structure of 6'-(4,5-dihydro-1,3-oxazol-2-yl)-7'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2,4'-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.5398 | 53.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7097 | 70.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9072 | 90.72% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5335 | 53.35% |
| CYP3A4 substrate | + | 0.6767 | 67.67% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.7644 | 76.44% |
| CYP3A4 inhibition | - | 0.5429 | 54.29% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.7076 | 70.76% |
| CYP2D6 inhibition | - | 0.8389 | 83.89% |
| CYP1A2 inhibition | - | 0.8771 | 87.71% |
| CYP2C8 inhibition | + | 0.6316 | 63.16% |
| CYP inhibitory promiscuity | - | 0.6671 | 66.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5882 | 58.82% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9352 | 93.52% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6431 | 64.31% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6193 | 61.93% |
| skin sensitisation | - | 0.8205 | 82.05% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8620 | 86.20% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.8176 | 81.76% |
| Androgen receptor binding | + | 0.7206 | 72.06% |
| Thyroid receptor binding | + | 0.6547 | 65.47% |
| Glucocorticoid receptor binding | + | 0.7693 | 76.93% |
| Aromatase binding | + | 0.7917 | 79.17% |
| PPAR gamma | + | 0.5980 | 59.80% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8404 | 84.04% |
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 | 96.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.55% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.09% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.66% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.36% | 85.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.19% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.99% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.32% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.62% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.86% | 98.46% |
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 | 163011073 |
| LOTUS | LTS0076958 |
| wikiData | Q104202744 |