4-Hydroxy-8'-methoxyspiro[2,10-dioxatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12,3'-4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene]-5',10',11-trione
| Internal ID | 3495e4da-a637-4afe-8968-60ca05e74497 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-hydroxy-8'-methoxyspiro[2,10-dioxatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12,3'-4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene]-5',10',11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H22O9/c1-32-25-21-17(7-9-19(21)29)22-23(35-25)24(30)36-27(22)13-15-2-5-16(6-3-15)34-20-12-14(4-8-18(20)28)10-11-33-26(27)31/h2-6,8,12,25,28H,7,9-11,13H2,1H3 |
| InChI Key | UJDBHHJPJSLGIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O9 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-8'-methoxyspiro[2,10-dioxatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12,3'-4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene]-5',10',11-trione](https://plantaedb.com/storage/docs/compounds/2023/11/3356bc00-8674-11ee-ad22-1bf2028233c0.jpg "2D Structure of 4-Hydroxy-8'-methoxyspiro[2,10-dioxatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-12,3'-4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene]-5',10',11-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.7407 | 74.07% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9191 | 91.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | + | 0.8618 | 86.18% |
| P-glycoprotein substrate | - | 0.5934 | 59.34% |
| CYP3A4 substrate | + | 0.6626 | 66.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7168 | 71.68% |
| CYP2C9 inhibition | - | 0.5638 | 56.38% |
| CYP2C19 inhibition | - | 0.5900 | 59.00% |
| CYP2D6 inhibition | - | 0.7372 | 73.72% |
| CYP1A2 inhibition | - | 0.5184 | 51.84% |
| CYP2C8 inhibition | + | 0.5857 | 58.57% |
| CYP inhibitory promiscuity | - | 0.6955 | 69.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4654 | 46.54% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.7956 | 79.56% |
| Skin corrosion | - | 0.9498 | 94.98% |
| Ames mutagenesis | + | 0.5363 | 53.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4665 | 46.65% |
| Micronuclear | - | 0.5226 | 52.26% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7386 | 73.86% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5726 | 57.26% |
| Acute Oral Toxicity (c) | I | 0.3807 | 38.07% |
| Estrogen receptor binding | + | 0.7847 | 78.47% |
| Androgen receptor binding | + | 0.8133 | 81.33% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7656 | 76.56% |
| Aromatase binding | - | 0.5107 | 51.07% |
| PPAR gamma | + | 0.7023 | 70.23% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9430 | 94.30% |
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 | 99.07% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.32% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.07% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.93% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.72% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.20% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.47% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.76% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.93% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 81.61% | 95.52% |
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 | 163028478 |
| LOTUS | LTS0275663 |
| wikiData | Q105273871 |