[1,1'-Binaphthalene]-2,2',6,6'-tetrol
| Internal ID | 6ff16c78-92e2-4965-84e4-9f3ba5982ad8 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 1-(2,6-dihydroxynaphthalen-1-yl)naphthalene-2,6-diol |
| SMILES (Canonical) | C1=CC2=C(C=CC(=C2C3=C(C=CC4=C3C=CC(=C4)O)O)O)C=C1O |
| SMILES (Isomeric) | C1=CC2=C(C=CC(=C2C3=C(C=CC4=C3C=CC(=C4)O)O)O)C=C1O |
| InChI | InChI=1S/C20H14O4/c21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24/h1-10,21-24H |
| InChI Key | DWVIYDSKXRLOPU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H14O4 |
| Molecular Weight | 318.30 g/mol |
| Exact Mass | 318.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 120506-57-2 |
| SCHEMBL8777376 |
![2D Structure of [1,1'-Binaphthalene]-2,2',6,6'-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/11-binaphthalene-2266-tetrol.jpg "2D Structure of [1,1'-Binaphthalene]-2,2',6,6'-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.5755 | 57.55% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8581 | 85.81% |
| OATP2B1 inhibitior | - | 0.5477 | 54.77% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.8291 | 82.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6484 | 64.84% |
| P-glycoprotein inhibitior | - | 0.8840 | 88.40% |
| P-glycoprotein substrate | - | 0.9427 | 94.27% |
| CYP3A4 substrate | - | 0.7186 | 71.86% |
| CYP2C9 substrate | - | 0.7801 | 78.01% |
| CYP2D6 substrate | + | 0.4390 | 43.90% |
| CYP3A4 inhibition | - | 0.7950 | 79.50% |
| CYP2C9 inhibition | + | 0.9685 | 96.85% |
| CYP2C19 inhibition | + | 0.8648 | 86.48% |
| CYP2D6 inhibition | - | 0.8629 | 86.29% |
| CYP1A2 inhibition | + | 0.9151 | 91.51% |
| CYP2C8 inhibition | + | 0.4646 | 46.46% |
| CYP inhibitory promiscuity | + | 0.7343 | 73.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7242 | 72.42% |
| Carcinogenicity (trinary) | Warning | 0.5023 | 50.23% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | + | 0.9832 | 98.32% |
| Skin irritation | + | 0.7422 | 74.22% |
| Skin corrosion | - | 0.9853 | 98.53% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8035 | 80.35% |
| Micronuclear | + | 0.6959 | 69.59% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6280 | 62.80% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5923 | 59.23% |
| Acute Oral Toxicity (c) | III | 0.6049 | 60.49% |
| Estrogen receptor binding | + | 0.8687 | 86.87% |
| Androgen receptor binding | + | 0.9592 | 95.92% |
| Thyroid receptor binding | + | 0.8092 | 80.92% |
| Glucocorticoid receptor binding | + | 0.9227 | 92.27% |
| Aromatase binding | + | 0.7677 | 76.77% |
| PPAR gamma | + | 0.9505 | 95.05% |
| Honey bee toxicity | - | 0.9628 | 96.28% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 98.16% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.86% | 98.35% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.11% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.76% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.00% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.67% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12145738 |
| LOTUS | LTS0162334 |
| wikiData | Q104990782 |