Dihydrobisdechlorogeodin
| Internal ID | 007cf05c-1797-4626-9c9f-336a2c8bcce0 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | methyl 4-hydroxy-3'-methoxy-6-methyl-3,5'-dioxospiro[1-benzofuran-2,2'-cyclohex-3-ene]-1'-carboxylate |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OC3(C2=O)C(CC(=O)C=C3OC)C(=O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OC3(C2=O)C(CC(=O)C=C3OC)C(=O)OC)O |
| InChI | InChI=1S/C17H16O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-5,7,10,19H,6H2,1-3H3 |
| InChI Key | PFEHFUJOCNGJHU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H16O7 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Dihydrobisdechlorogeodin |
| CHEBI:214866 |
| methyl 4-hydroxy-3'-methoxy-6-methyl-3,5'-dioxospiro[1-benzofuran-2,2'-cyclohex-3-ene]-1'-carboxylate |
| methyl 4-hydroxy-3'-methoxy-6-methyl-3,5'-dioxospiro[1-benzouran-2,2'-cyclohex-3-ene]-1'-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.7447 | 74.47% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7210 | 72.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.8723 | 87.23% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4520 | 45.20% |
| P-glycoprotein inhibitior | - | 0.7457 | 74.57% |
| P-glycoprotein substrate | - | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.6222 | 62.22% |
| CYP2C9 substrate | - | 0.6089 | 60.89% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.5793 | 57.93% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.8167 | 81.67% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.6985 | 69.85% |
| CYP2C8 inhibition | - | 0.6972 | 69.72% |
| CYP inhibitory promiscuity | - | 0.5962 | 59.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Danger | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8772 | 87.72% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7287 | 72.87% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7125 | 71.25% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.8318 | 83.18% |
| Acute Oral Toxicity (c) | II | 0.4576 | 45.76% |
| Estrogen receptor binding | + | 0.6604 | 66.04% |
| Androgen receptor binding | + | 0.7789 | 77.89% |
| Thyroid receptor binding | - | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | + | 0.6508 | 65.08% |
| Aromatase binding | - | 0.6838 | 68.38% |
| PPAR gamma | + | 0.6845 | 68.45% |
| Honey bee toxicity | - | 0.8452 | 84.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9522 | 95.22% |
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 | 99.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.44% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.67% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.18% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.90% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.84% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.72% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.33% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.74% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.36% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.82% | 83.82% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.39% | 82.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.13% | 99.15% |
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 | 10616547 |
| LOTUS | LTS0174264 |
| wikiData | Q105207689 |