(3R)-7-[(R)-(2,6-dihydroxyphenyl)-hydroxymethyl]-2,2,10-trimethyl-4,6-dihydro-3H-1,5-benzodioxocine-3,8-diol
| Internal ID | 64f45bd8-2ccc-49fe-bd4a-c05ff74cccc2 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (3R)-7-[(R)-(2,6-dihydroxyphenyl)-hydroxymethyl]-2,2,10-trimethyl-4,6-dihydro-3H-1,5-benzodioxocine-3,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O7/c1-10-7-14(23)16(18(25)17-12(21)5-4-6-13(17)22)11-8-26-9-15(24)20(2,3)27-19(10)11/h4-7,15,18,21-25H,8-9H2,1-3H3/t15-,18-/m1/s1 |
| InChI Key | PZQTZTHNLXNNSJ-CRAIPNDOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3R)-7-[(R)-(2,6-dihydroxyphenyl)-hydroxymethyl]-2,2,10-trimethyl-4,6-dihydro-3H-1,5-benzodioxocine-3,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c662ea50-80b3-11ee-acad-fd09483affbe.jpg "2D Structure of (3R)-7-[(R)-(2,6-dihydroxyphenyl)-hydroxymethyl]-2,2,10-trimethyl-4,6-dihydro-3H-1,5-benzodioxocine-3,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9516 | 95.16% |
| Caco-2 | + | 0.5213 | 52.13% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4503 | 45.03% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4664 | 46.64% |
| P-glycoprotein inhibitior | - | 0.5472 | 54.72% |
| P-glycoprotein substrate | - | 0.6805 | 68.05% |
| CYP3A4 substrate | + | 0.5976 | 59.76% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | + | 0.4449 | 44.49% |
| CYP3A4 inhibition | - | 0.9214 | 92.14% |
| CYP2C9 inhibition | - | 0.8203 | 82.03% |
| CYP2C19 inhibition | - | 0.8103 | 81.03% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.5605 | 56.05% |
| CYP2C8 inhibition | + | 0.5066 | 50.66% |
| CYP inhibitory promiscuity | - | 0.8339 | 83.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5577 | 55.77% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8619 | 86.19% |
| Skin irritation | - | 0.7835 | 78.35% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5452 | 54.52% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7646 | 76.46% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7639 | 76.39% |
| Acute Oral Toxicity (c) | III | 0.6625 | 66.25% |
| Estrogen receptor binding | + | 0.8629 | 86.29% |
| Androgen receptor binding | + | 0.7220 | 72.20% |
| Thyroid receptor binding | + | 0.8364 | 83.64% |
| Glucocorticoid receptor binding | + | 0.8057 | 80.57% |
| Aromatase binding | + | 0.7182 | 71.82% |
| PPAR gamma | + | 0.6902 | 69.02% |
| Honey bee toxicity | - | 0.8515 | 85.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8438 | 84.38% |
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 | 98.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.13% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.60% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.92% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.24% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.03% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.62% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.57% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.12% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.13% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.19% | 100.00% |
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 | 146682263 |
| LOTUS | LTS0008292 |
| wikiData | Q105217092 |