3,6-Dihydroxy-5-(3-hydroxybutan-2-yl)-4,12,14,15-tetramethyl-8,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,12-hexaen-11-one
| Internal ID | 2b2a533e-e248-4df3-880d-ed3d190a63f1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 3,6-dihydroxy-5-(3-hydroxybutan-2-yl)-4,12,14,15-tetramethyl-8,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,12-hexaen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O6/c1-8(12(5)24)17-11(4)20(26)19-22-18-15(29-23(19)21(17)27)7-14(25)10(3)16(18)9(2)13(6)28-22/h7-9,12-13,24,26-27H,1-6H3 |
| InChI Key | HESPWWKIRCFDQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O6 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3,6-Dihydroxy-5-(3-hydroxybutan-2-yl)-4,12,14,15-tetramethyl-8,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,12-hexaen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/19584560-8599-11ee-865a-5b9b8d51c9f6.jpg "2D Structure of 3,6-Dihydroxy-5-(3-hydroxybutan-2-yl)-4,12,14,15-tetramethyl-8,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,12-hexaen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.5693 | 56.93% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7729 | 77.29% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.7246 | 72.46% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5619 | 56.19% |
| P-glycoprotein inhibitior | - | 0.6669 | 66.69% |
| P-glycoprotein substrate | - | 0.5642 | 56.42% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8037 | 80.37% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | - | 0.8267 | 82.67% |
| CYP2C19 inhibition | - | 0.7458 | 74.58% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | + | 0.9173 | 91.73% |
| CYP2C8 inhibition | + | 0.4880 | 48.80% |
| CYP inhibitory promiscuity | - | 0.6085 | 60.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9703 | 97.03% |
| Eye irritation | - | 0.7496 | 74.96% |
| Skin irritation | - | 0.5138 | 51.38% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5737 | 57.37% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7744 | 77.44% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9016 | 90.16% |
| Acute Oral Toxicity (c) | III | 0.5699 | 56.99% |
| Estrogen receptor binding | + | 0.7787 | 77.87% |
| Androgen receptor binding | + | 0.6846 | 68.46% |
| Thyroid receptor binding | + | 0.6224 | 62.24% |
| Glucocorticoid receptor binding | + | 0.7672 | 76.72% |
| Aromatase binding | + | 0.6559 | 65.59% |
| PPAR gamma | + | 0.7158 | 71.58% |
| Honey bee toxicity | - | 0.7305 | 73.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8069 | 80.69% |
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 | 98.54% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.24% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.82% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.83% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.30% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.02% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.49% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.37% | 85.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.28% | 93.65% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.76% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.46% | 90.00% |
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 | 56660151 |
| LOTUS | LTS0189411 |
| wikiData | Q104167769 |