[(1'R,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
| Internal ID | b6d3358c-0c4c-4223-bf20-87b719efafb8 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | [(1'R,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate |
| SMILES (Canonical) | CC1COC(=O)C2C1C3(CC=C(C(=O)C3OC(=O)C)C)C(O2)(C)O |
| SMILES (Isomeric) | C[C@@H]1COC(=O)[C@@H]2[C@H]1[C@]3(CC=C(C(=O)[C@@H]3OC(=O)C)C)[C@](O2)(C)O |
| InChI | InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9-,11+,13+,14+,16-,17+/m1/s1 |
| InChI Key | RFOIMKJJHPMORA-CPVGNAGNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H22O7 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1'R,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0b50e2e0-8766-11ee-a696-018c7e372126.jpg "2D Structure of [(1'R,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.5453 | 54.53% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7823 | 78.23% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | + | 0.8017 | 80.17% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.7864 | 78.64% |
| BSEP inhibitior | - | 0.8757 | 87.57% |
| P-glycoprotein inhibitior | - | 0.7149 | 71.49% |
| P-glycoprotein substrate | - | 0.7429 | 74.29% |
| CYP3A4 substrate | + | 0.6679 | 66.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | - | 0.7882 | 78.82% |
| CYP2C9 inhibition | - | 0.7944 | 79.44% |
| CYP2C19 inhibition | - | 0.8689 | 86.89% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.7417 | 74.17% |
| CYP2C8 inhibition | - | 0.6306 | 63.06% |
| CYP inhibitory promiscuity | - | 0.8351 | 83.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5702 | 57.02% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8730 | 87.30% |
| Skin irritation | - | 0.6024 | 60.24% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7993 | 79.93% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4933 | 49.33% |
| Acute Oral Toxicity (c) | I | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.8671 | 86.71% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | - | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | + | 0.6014 | 60.14% |
| Aromatase binding | + | 0.5406 | 54.06% |
| PPAR gamma | + | 0.5417 | 54.17% |
| Honey bee toxicity | - | 0.6773 | 67.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 96.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.74% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.91% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.02% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.25% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.23% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.52% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.45% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.56% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.44% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.08% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.02% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.10% | 97.50% |
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 | 163011673 |
| LOTUS | LTS0265392 |
| wikiData | Q105235513 |