Nephthoside
| Internal ID | 472e0c06-6ccc-4aff-a3f3-98b0f84ee72a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,3S,4R,5R)-2-[4-hydroxy-2-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-26-19-29(25(6)18-27(26)33)38-32-31(36)30(35)28(34)20-37-32/h10,12,14,16,18-19,28,30-36H,7-9,11,13,15,17,20H2,1-6H3/b22-12+,23-14+,24-16+/t28-,30-,31+,32+/m1/s1 |
| InChI Key | ONIXMLBJNWJBFW-POXPZTCHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| CHEMBL462761 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7910 | 79.10% |
| Caco-2 | - | 0.7488 | 74.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8474 | 84.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.8851 | 88.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6292 | 62.92% |
| BSEP inhibitior | + | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | + | 0.8023 | 80.23% |
| P-glycoprotein substrate | - | 0.7270 | 72.70% |
| CYP3A4 substrate | + | 0.5694 | 56.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.5891 | 58.91% |
| CYP2C9 inhibition | - | 0.7139 | 71.39% |
| CYP2C19 inhibition | - | 0.5110 | 51.10% |
| CYP2D6 inhibition | - | 0.8010 | 80.10% |
| CYP1A2 inhibition | + | 0.6043 | 60.43% |
| CYP2C8 inhibition | - | 0.6457 | 64.57% |
| CYP inhibitory promiscuity | - | 0.7733 | 77.33% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7519 | 75.19% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9335 | 93.35% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6789 | 67.89% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7716 | 77.16% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8692 | 86.92% |
| Acute Oral Toxicity (c) | III | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.7212 | 72.12% |
| Androgen receptor binding | - | 0.6082 | 60.82% |
| Thyroid receptor binding | + | 0.5182 | 51.82% |
| Glucocorticoid receptor binding | + | 0.6469 | 64.69% |
| Aromatase binding | + | 0.5607 | 56.07% |
| PPAR gamma | + | 0.5980 | 59.80% |
| Honey bee toxicity | - | 0.8155 | 81.55% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 99.45% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.94% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.90% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.72% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.96% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.65% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.01% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.38% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.19% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.98% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.58% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.29% | 96.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.83% | 90.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.58% | 82.50% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.30% | 83.57% |
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 | 10530208 |
| LOTUS | LTS0183903 |
| wikiData | Q105194712 |