2-[3-Hydroxy-2-(1-hydroxypropyl)-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | 7c64d6f4-bf6e-47ca-b439-227ecb34ed39 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 2-[3-hydroxy-2-(1-hydroxypropyl)-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCC(C1(C(C(C2(O1)C(CC(O2)(C)C3C(C=C(C(=O)O3)C)C)C)C)O)C)O |
| SMILES (Isomeric) | CCC(C1(C(C(C2(O1)C(CC(O2)(C)C3C(C=C(C(=O)O3)C)C)C)C)O)C)O |
| InChI | InChI=1S/C21H34O6/c1-8-15(22)20(7)16(23)14(5)21(27-20)13(4)10-19(6,26-21)17-11(2)9-12(3)18(24)25-17/h9,11,13-17,22-23H,8,10H2,1-7H3 |
| InChI Key | PUWSWDPZBXOVMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[3-Hydroxy-2-(1-hydroxypropyl)-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/c6411b10-862b-11ee-9fb6-5b9d34a49e8b.jpg "2D Structure of 2-[3-Hydroxy-2-(1-hydroxypropyl)-2,4,7,9-tetramethyl-1,6-dioxaspiro[4.4]nonan-7-yl]-3,5-dimethyl-2,3-dihydropyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9332 | 93.32% |
| Caco-2 | - | 0.5463 | 54.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5297 | 52.97% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7171 | 71.71% |
| P-glycoprotein inhibitior | - | 0.5685 | 56.85% |
| P-glycoprotein substrate | - | 0.5697 | 56.97% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.6452 | 64.52% |
| CYP2C9 inhibition | - | 0.8510 | 85.10% |
| CYP2C19 inhibition | - | 0.8167 | 81.67% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8862 | 88.62% |
| CYP2C8 inhibition | - | 0.7947 | 79.47% |
| CYP inhibitory promiscuity | - | 0.7697 | 76.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4542 | 45.42% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9559 | 95.59% |
| Skin irritation | - | 0.5151 | 51.51% |
| Skin corrosion | - | 0.8814 | 88.14% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6210 | 62.10% |
| Micronuclear | - | 0.6641 | 66.41% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7672 | 76.72% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7705 | 77.05% |
| Acute Oral Toxicity (c) | I | 0.3614 | 36.14% |
| Estrogen receptor binding | + | 0.8026 | 80.26% |
| Androgen receptor binding | + | 0.6173 | 61.73% |
| Thyroid receptor binding | + | 0.7216 | 72.16% |
| Glucocorticoid receptor binding | + | 0.6130 | 61.30% |
| Aromatase binding | + | 0.7271 | 72.71% |
| PPAR gamma | + | 0.5774 | 57.74% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8678 | 86.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.54% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.07% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.21% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.93% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.14% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.13% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.57% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.34% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.58% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.27% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.27% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.88% | 94.75% |
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 | 163010476 |
| LOTUS | LTS0244920 |
| wikiData | Q104195450 |