Rhodopin B-D-Glucoside
| Internal ID | 94c7878e-ca41-4b37-b762-d40b2c1688d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-17,19-30,41-45,47-50H,18,31-33H2,1-10H3/b12-11+,22-13+,23-14+,24-15+,28-16+,29-17+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1 |
| InChI Key | ISHBHDBCVQRMDY-GZIKAPSJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C46H66O6 |
| Molecular Weight | 715.00 g/mol |
| Exact Mass | 714.48593982 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 12.70 |
| Atomic LogP (AlogP) | 9.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 19 |
| Q27465029 |
| (3E)-3,4-didehydro-1',2'-dihydro-psi,psi-caroten-1'-yl beta-D-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5442 | 54.42% |
| Caco-2 | - | 0.8531 | 85.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8342 | 83.42% |
| OATP2B1 inhibitior | + | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8240 | 82.40% |
| OATP1B3 inhibitior | + | 0.8708 | 87.08% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | + | 0.7664 | 76.64% |
| P-glycoprotein substrate | - | 0.7845 | 78.45% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8375 | 83.75% |
| CYP3A4 inhibition | - | 0.8684 | 86.84% |
| CYP2C9 inhibition | - | 0.7157 | 71.57% |
| CYP2C19 inhibition | - | 0.8199 | 81.99% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.7923 | 79.23% |
| CYP2C8 inhibition | - | 0.6623 | 66.23% |
| CYP inhibitory promiscuity | - | 0.8598 | 85.98% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7238 | 72.38% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9304 | 93.04% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7176 | 71.76% |
| skin sensitisation | - | 0.7996 | 79.96% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4549 | 45.49% |
| Acute Oral Toxicity (c) | III | 0.6897 | 68.97% |
| Estrogen receptor binding | + | 0.7885 | 78.85% |
| Androgen receptor binding | + | 0.6424 | 64.24% |
| Thyroid receptor binding | + | 0.6536 | 65.36% |
| Glucocorticoid receptor binding | + | 0.6684 | 66.84% |
| Aromatase binding | - | 0.5495 | 54.95% |
| PPAR gamma | + | 0.7579 | 75.79% |
| Honey bee toxicity | - | 0.7680 | 76.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6805 | 68.05% |
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 | 96.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.58% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.23% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.18% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.92% | 97.47% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.70% | 98.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.96% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.61% | 92.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.32% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5289283 |
| LOTUS | LTS0252297 |
| wikiData | Q27465029 |