3-[[2-[[2-(3,5-Dihydroxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-5-hydroxypyrrolidine-2,4-dione
| Internal ID | d7b9c941-4ab4-474e-9801-4825881c28ea |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 3-[[2-[[2-(3,5-dihydroxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-5-hydroxypyrrolidine-2,4-dione |
| SMILES (Canonical) | CC1CCC2(C(CC(C(O2)CC3C(C4C(C(CCC4C=C3C)O)C)C(=C5C(=O)C(NC5=O)O)O)C)C)OC1C6=CC(=CC(=C6)O)O |
| SMILES (Isomeric) | CC1CCC2(C(CC(C(O2)CC3C(C4C(C(CCC4C=C3C)O)C)C(=C5C(=O)C(NC5=O)O)O)C)C)OC1C6=CC(=CC(=C6)O)O |
| InChI | InChI=1S/C36H49NO9/c1-16-8-9-36(46-33(16)22-12-23(38)14-24(39)13-22)19(4)10-18(3)27(45-36)15-25-17(2)11-21-6-7-26(40)20(5)28(21)29(25)31(41)30-32(42)35(44)37-34(30)43/h11-14,16,18-21,25-29,33,35,38-41,44H,6-10,15H2,1-5H3,(H,37,43) |
| InChI Key | GAMYHMPHACRYMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H49NO9 |
| Molecular Weight | 639.80 g/mol |
| Exact Mass | 639.34073214 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[[2-[[2-(3,5-Dihydroxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-5-hydroxypyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f8539090-8627-11ee-8ee7-014eda41784b.jpg "2D Structure of 3-[[2-[[2-(3,5-Dihydroxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-5-hydroxypyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8991 | 89.91% |
| Caco-2 | - | 0.8530 | 85.30% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5348 | 53.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8132 | 81.32% |
| OATP1B3 inhibitior | + | 0.9187 | 91.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.8616 | 86.16% |
| P-glycoprotein inhibitior | + | 0.6956 | 69.56% |
| P-glycoprotein substrate | + | 0.6618 | 66.18% |
| CYP3A4 substrate | + | 0.7064 | 70.64% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.6248 | 62.48% |
| CYP2C9 inhibition | - | 0.8221 | 82.21% |
| CYP2C19 inhibition | - | 0.7619 | 76.19% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8072 | 80.72% |
| CYP2C8 inhibition | + | 0.6985 | 69.85% |
| CYP inhibitory promiscuity | - | 0.6755 | 67.55% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4669 | 46.69% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.7351 | 73.51% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7694 | 76.94% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7227 | 72.27% |
| Acute Oral Toxicity (c) | III | 0.4430 | 44.30% |
| Estrogen receptor binding | + | 0.8497 | 84.97% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | - | 0.5231 | 52.31% |
| Glucocorticoid receptor binding | + | 0.7580 | 75.80% |
| Aromatase binding | + | 0.6899 | 68.99% |
| PPAR gamma | + | 0.7633 | 76.33% |
| Honey bee toxicity | - | 0.7854 | 78.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9704 | 97.04% |
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 | 98.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.40% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.42% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.54% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.36% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.73% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.42% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.12% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.11% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.25% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.04% | 94.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.63% | 89.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.19% | 89.44% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.12% | 93.40% |
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 | 76171144 |
| LOTUS | LTS0013409 |
| wikiData | Q104166952 |