Methyl 10'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,11'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate
| Internal ID | eb52c5eb-43ca-4fbd-96e3-b00bc8df198a |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | methyl 10'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,11'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate |
| SMILES (Canonical) | CC1=C2CC3(C(C(=O)C(C3=C)(C2(CCC14C=CC(=O)OC4(C)C)C)C(=O)OC)O)C |
| SMILES (Isomeric) | CC1=C2CC3(C(C(=O)C(C3=C)(C2(CCC14C=CC(=O)OC4(C)C)C)C(=O)OC)O)C |
| InChI | InChI=1S/C24H30O6/c1-13-15-12-21(5)14(2)24(19(28)29-7,18(27)17(21)26)22(15,6)10-11-23(13)9-8-16(25)30-20(23,3)4/h8-9,17,26H,2,10-12H2,1,3-7H3 |
| InChI Key | RVCGYSNUNXICAF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 10'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,11'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7106fec0-8600-11ee-9dfc-058d6c29f47f.jpg "2D Structure of Methyl 10'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,11'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.5329 | 53.29% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7464 | 74.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | - | 0.2552 | 25.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | - | 0.6126 | 61.26% |
| P-glycoprotein inhibitior | - | 0.5256 | 52.56% |
| P-glycoprotein substrate | - | 0.6398 | 63.98% |
| CYP3A4 substrate | + | 0.6871 | 68.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.6469 | 64.69% |
| CYP2C9 inhibition | - | 0.6484 | 64.84% |
| CYP2C19 inhibition | - | 0.7797 | 77.97% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.5997 | 59.97% |
| CYP2C8 inhibition | - | 0.5584 | 55.84% |
| CYP inhibitory promiscuity | - | 0.9351 | 93.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6694 | 66.94% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8872 | 88.72% |
| Skin irritation | - | 0.5872 | 58.72% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5937 | 59.37% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5518 | 55.18% |
| skin sensitisation | - | 0.7675 | 76.75% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5756 | 57.56% |
| Acute Oral Toxicity (c) | III | 0.3493 | 34.93% |
| Estrogen receptor binding | + | 0.6530 | 65.30% |
| Androgen receptor binding | + | 0.6995 | 69.95% |
| Thyroid receptor binding | + | 0.7305 | 73.05% |
| Glucocorticoid receptor binding | + | 0.7433 | 74.33% |
| Aromatase binding | + | 0.7244 | 72.44% |
| PPAR gamma | - | 0.5145 | 51.45% |
| Honey bee toxicity | - | 0.8045 | 80.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.03% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.39% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.95% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.65% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.54% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.29% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.62% | 97.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.10% | 81.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.08% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162974106 |
| LOTUS | LTS0046607 |
| wikiData | Q105245958 |