7,9-Dihydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1'-one
| Internal ID | b8a909b3-bec4-4abf-a328-eaaa3d65f0ea |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 7,9-dihydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1'-one |
| SMILES (Canonical) | COC1=CC=CC2=C1C(=O)C=CC23C4=C5C(O3)C6C(O6)C(C5=C(C=C4)O)O |
| SMILES (Isomeric) | COC1=CC=CC2=C1C(=O)C=CC23C4=C5C(O3)C6C(O6)C(C5=C(C=C4)O)O |
| InChI | InChI=1S/C21H16O6/c1-25-13-4-2-3-9-14(13)12(23)7-8-21(9)10-5-6-11(22)16-15(10)18(27-21)20-19(26-20)17(16)24/h2-8,17-20,22,24H,1H3 |
| InChI Key | NITQFOMVGXXWTM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O6 |
| Molecular Weight | 364.30 g/mol |
| Exact Mass | 364.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7,9-Dihydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1'-one](https://plantaedb.com/storage/docs/compounds/2023/11/2da42d30-873c-11ee-8898-9154532ac311.jpg "2D Structure of 7,9-Dihydroxy-8'-methoxyspiro[2,11-dioxatetracyclo[6.4.1.04,13.010,12]trideca-4(13),5,7-triene-3,4'-naphthalene]-1'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.6154 | 61.54% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6140 | 61.40% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5355 | 53.55% |
| P-glycoprotein inhibitior | - | 0.7014 | 70.14% |
| P-glycoprotein substrate | - | 0.6123 | 61.23% |
| CYP3A4 substrate | + | 0.6466 | 64.66% |
| CYP2C9 substrate | - | 0.7955 | 79.55% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | + | 0.7147 | 71.47% |
| CYP2C9 inhibition | - | 0.5145 | 51.45% |
| CYP2C19 inhibition | + | 0.6697 | 66.97% |
| CYP2D6 inhibition | - | 0.6858 | 68.58% |
| CYP1A2 inhibition | - | 0.6443 | 64.43% |
| CYP2C8 inhibition | + | 0.5060 | 50.60% |
| CYP inhibitory promiscuity | + | 0.8014 | 80.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.5047 | 50.47% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.6339 | 63.39% |
| Skin irritation | - | 0.6852 | 68.52% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7520 | 75.20% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7054 | 70.54% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8199 | 81.99% |
| Acute Oral Toxicity (c) | III | 0.4779 | 47.79% |
| Estrogen receptor binding | + | 0.7848 | 78.48% |
| Androgen receptor binding | + | 0.6376 | 63.76% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7432 | 74.32% |
| Aromatase binding | - | 0.4878 | 48.78% |
| PPAR gamma | + | 0.8018 | 80.18% |
| Honey bee toxicity | - | 0.8293 | 82.93% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9365 | 93.65% |
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 | 98.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.70% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.65% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.89% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.37% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.61% | 85.14% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.34% | 94.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.84% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.55% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.37% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.06% | 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 | 71496534 |
| LOTUS | LTS0091975 |
| wikiData | Q104172541 |