Salinaphthoquinone E
| Internal ID | f8308f9c-4290-42c3-9631-df7a79d81719 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 2-amino-6-hydroxy-7-methyl-5-[(2S)-2-[(1R,3R,4S,5S,8S,9S)-4,8,9-trimethyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]propanoyl]naphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO7/c1-8-6-13-16(15(26)7-14(25)20(13)29)17(18(8)27)19(28)9(2)21-10(3)22-11(4)23(31-21)12(5)24(30)32-22/h6-7,9-12,21-23,27H,25H2,1-5H3/t9-,10+,11-,12+,21+,22+,23-/m1/s1 |
| InChI Key | JFJSMDIDCGMPON-HSLOQEKDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H27NO7 |
| Molecular Weight | 441.50 g/mol |
| Exact Mass | 441.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2-amino-6-hydroxy-7-methyl-5-[(2S)-2-[(1R,3R,4S,5S,8S,9S)-4,8,9-trimethyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]propanoyl]naphthalene-1,4-dione |
| 2-amino-6-hydroxy-7-methyl-5-((2S)-2-((1R,3R,4S,5S,8S,9S)-4,8,9-trimethyl-7-oxo-2,6-dioxabicyclo(3.3.1)nonan-3-yl)propanoyl)naphthalene-1,4-dione |
| RefChem:180943 |
| CHEBI:224431 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9508 | 95.08% |
| Caco-2 | - | 0.6421 | 64.21% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5423 | 54.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8140 | 81.40% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4771 | 47.71% |
| P-glycoprotein inhibitior | + | 0.5984 | 59.84% |
| P-glycoprotein substrate | + | 0.5412 | 54.12% |
| CYP3A4 substrate | + | 0.6053 | 60.53% |
| CYP2C9 substrate | - | 0.6069 | 60.69% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.7707 | 77.07% |
| CYP2C9 inhibition | - | 0.6533 | 65.33% |
| CYP2C19 inhibition | - | 0.6066 | 60.66% |
| CYP2D6 inhibition | - | 0.8475 | 84.75% |
| CYP1A2 inhibition | - | 0.6963 | 69.63% |
| CYP2C8 inhibition | - | 0.7056 | 70.56% |
| CYP inhibitory promiscuity | - | 0.6979 | 69.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9318 | 93.18% |
| Carcinogenicity (trinary) | Danger | 0.5046 | 50.46% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | - | 0.7935 | 79.35% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6130 | 61.30% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5754 | 57.54% |
| Acute Oral Toxicity (c) | III | 0.6089 | 60.89% |
| Estrogen receptor binding | + | 0.8240 | 82.40% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.5768 | 57.68% |
| Glucocorticoid receptor binding | + | 0.8355 | 83.55% |
| Aromatase binding | - | 0.5079 | 50.79% |
| PPAR gamma | + | 0.7234 | 72.34% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8941 | 89.41% |
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 | 96.59% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.13% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.98% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.20% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.77% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.62% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.48% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.17% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.32% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.60% | 85.14% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.57% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.77% | 93.65% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.01% | 97.36% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.01% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.50% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.33% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.36% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721046 |
| LOTUS | LTS0257867 |
| wikiData | Q105126714 |