3-(5',6'-Dihydroxy-5-methyl-3-oxospiro[uran-2,1'-indene]-2'-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
| Internal ID | 1a5df276-105b-43bb-8eb8-a62db2e3909a |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-[(2R)-5',6'-dihydroxy-5-methyl-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| SMILES (Canonical) | CC1=CC(=O)C2(O1)C(=CC3=CC(=C(C=C23)O)O)C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4 |
| SMILES (Isomeric) | CC1=CC(=O)[C@]2(O1)C(=CC3=CC(=C(C=C23)O)O)C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4 |
| InChI | InChI=1S/C25H14O10/c1-9-2-21(30)25(35-9)13-7-18(29)15(26)4-10(13)3-14(25)19-8-20-22(24(32)33-19)11-5-16(27)17(28)6-12(11)23(31)34-20/h2-8,26-29H,1H3/t25-/m1/s1 |
| InChI Key | DMSAIYCKECUGHO-RUZDIDTESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H14O10 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.05869664 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-(5',6'-Dihydroxy-5-methyl-3-oxospiro[uran-2,1'-indene]-2'-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ea762250-8570-11ee-97b2-a7da3573ec8b.jpg "2D Structure of 3-(5',6'-Dihydroxy-5-methyl-3-oxospiro[uran-2,1'-indene]-2'-yl)-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.8720 | 87.20% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8366 | 83.66% |
| OATP2B1 inhibitior | - | 0.7086 | 70.86% |
| OATP1B1 inhibitior | + | 0.8695 | 86.95% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6635 | 66.35% |
| P-glycoprotein inhibitior | - | 0.5365 | 53.65% |
| P-glycoprotein substrate | - | 0.5665 | 56.65% |
| CYP3A4 substrate | + | 0.6490 | 64.90% |
| CYP2C9 substrate | + | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6470 | 64.70% |
| CYP2C9 inhibition | + | 0.8808 | 88.08% |
| CYP2C19 inhibition | + | 0.6895 | 68.95% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.7978 | 79.78% |
| CYP2C8 inhibition | - | 0.6333 | 63.33% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4449 | 44.49% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8065 | 80.65% |
| Skin irritation | - | 0.6423 | 64.23% |
| Skin corrosion | - | 0.9038 | 90.38% |
| Ames mutagenesis | + | 0.5836 | 58.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3974 | 39.74% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7699 | 76.99% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8014 | 80.14% |
| Acute Oral Toxicity (c) | III | 0.4444 | 44.44% |
| Estrogen receptor binding | + | 0.8633 | 86.33% |
| Androgen receptor binding | + | 0.8023 | 80.23% |
| Thyroid receptor binding | + | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | + | 0.8046 | 80.46% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | + | 0.7594 | 75.94% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 99.52% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.67% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.15% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.17% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.75% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.01% | 93.65% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.48% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.17% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.48% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.96% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.07% | 94.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.35% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.04% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163002634 |
| LOTUS | LTS0060454 |
| wikiData | Q104985298 |