6-Hydroxy-4-[8-(4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one
| Internal ID | 8ad81bd9-822b-4f64-bbdf-a25f68705a9c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 6-hydroxy-4-[8-(4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O6/c1-19(7-6-8-24-18-35-30(34)28-14-22(4)29(33)16-27(24)28)13-20(2)9-10-26-15-25(32)17-31(37-26)12-11-21(3)23(5)36-31/h6-9,14,16,19,21,23,25-26,32-33H,10-13,15,17-18H2,1-5H3 |
| InChI Key | IBVJSVVYWINUJP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O6 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-4-[8-(4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d622f7b0-86d4-11ee-9774-f7489f8c7d99.jpg "2D Structure of 6-Hydroxy-4-[8-(4-hydroxy-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-4,6-dimethylocta-2,6-dienylidene]-7-methylisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | - | 0.7405 | 74.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8336 | 83.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8510 | 85.10% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.7592 | 75.92% |
| P-glycoprotein substrate | + | 0.6609 | 66.09% |
| CYP3A4 substrate | + | 0.7106 | 71.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.5060 | 50.60% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.6847 | 68.47% |
| CYP2D6 inhibition | - | 0.8697 | 86.97% |
| CYP1A2 inhibition | + | 0.6997 | 69.97% |
| CYP2C8 inhibition | + | 0.5693 | 56.93% |
| CYP inhibitory promiscuity | - | 0.8236 | 82.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | - | 0.6540 | 65.40% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3845 | 38.45% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5433 | 54.33% |
| skin sensitisation | - | 0.8272 | 82.72% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7817 | 78.17% |
| Acute Oral Toxicity (c) | III | 0.3631 | 36.31% |
| Estrogen receptor binding | + | 0.8645 | 86.45% |
| Androgen receptor binding | + | 0.6655 | 66.55% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.8112 | 81.12% |
| Aromatase binding | + | 0.6619 | 66.19% |
| PPAR gamma | + | 0.7493 | 74.93% |
| Honey bee toxicity | - | 0.7484 | 74.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 99.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.85% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.55% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.94% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.11% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.54% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.48% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.41% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.55% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.62% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.77% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.27% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.22% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.19% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.26% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.31% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 80.84% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.71% | 94.73% |
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 | 163048491 |
| LOTUS | LTS0165683 |
| wikiData | Q104168598 |