(1R,3R,11S)-7,8',11-trihydroxyspiro[2-oxatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,4'-naphthalene]-1',9-dione
| Internal ID | a1671fb2-2d2b-4043-b20d-be0e91451488 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1R,3R,11S)-7,8',11-trihydroxyspiro[2-oxatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,4'-naphthalene]-1',9-dione |
| SMILES (Canonical) | C1C(C2C3=C(C=CC(=C3C1=O)O)C4(O2)C=CC(=O)C5=C4C=CC=C5O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H]2C3=C(C=CC(=C3C1=O)O)[C@]4(O2)C=CC(=O)C5=C4C=CC=C5O)O |
| InChI | InChI=1S/C20H14O6/c21-11-3-1-2-9-16(11)13(23)6-7-20(9)10-4-5-12(22)18-14(24)8-15(25)19(26-20)17(10)18/h1-7,15,19,21-22,25H,8H2/t15-,19-,20-/m0/s1 |
| InChI Key | CUCGWOIZXKTFMJ-YSSFQJQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O6 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3R,11S)-7,8',11-trihydroxyspiro[2-oxatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,4'-naphthalene]-1',9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c8b472e0-863f-11ee-86dc-95fa2b8f9c46.jpg "2D Structure of (1R,3R,11S)-7,8',11-trihydroxyspiro[2-oxatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,4'-naphthalene]-1',9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.8285 | 82.85% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6968 | 69.68% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7020 | 70.20% |
| P-glycoprotein inhibitior | - | 0.8017 | 80.17% |
| P-glycoprotein substrate | - | 0.7038 | 70.38% |
| CYP3A4 substrate | + | 0.5988 | 59.88% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8282 | 82.82% |
| CYP3A4 inhibition | - | 0.8296 | 82.96% |
| CYP2C9 inhibition | + | 0.5136 | 51.36% |
| CYP2C19 inhibition | - | 0.7685 | 76.85% |
| CYP2D6 inhibition | - | 0.8021 | 80.21% |
| CYP1A2 inhibition | - | 0.6141 | 61.41% |
| CYP2C8 inhibition | - | 0.7981 | 79.81% |
| CYP inhibitory promiscuity | - | 0.6536 | 65.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Warning | 0.4218 | 42.18% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | + | 0.5778 | 57.78% |
| Skin irritation | - | 0.6001 | 60.01% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | + | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7585 | 75.85% |
| Micronuclear | + | 0.7959 | 79.59% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.7176 | 71.76% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7251 | 72.51% |
| Acute Oral Toxicity (c) | III | 0.3782 | 37.82% |
| Estrogen receptor binding | + | 0.5395 | 53.95% |
| Androgen receptor binding | + | 0.6550 | 65.50% |
| Thyroid receptor binding | - | 0.7323 | 73.23% |
| Glucocorticoid receptor binding | + | 0.6176 | 61.76% |
| Aromatase binding | + | 0.5212 | 52.12% |
| PPAR gamma | + | 0.8171 | 81.71% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9415 | 94.15% |
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 | 99.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.54% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.72% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.00% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.09% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.28% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.09% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.05% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.09% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.05% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.39% | 96.00% |
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 | 132548502 |
| LOTUS | LTS0125843 |
| wikiData | Q104970160 |