Roselipin 1A
| Internal ID | 0ea48efd-cc49-47c0-9371-be4cc1612eb7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H72O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h14-16,20-22,25-27,29-38,40-50H,11-13,17-19H2,1-10H3/b23-14+,24-15+,28-16+/t20?,21?,22?,25?,26?,27?,29-,30-,31+,32?,33?,34+,35+,36-,37-,38?,40-/m0/s1 |
| InChI Key | PQKVMUDGLBZIJJ-GEXIMXJRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C40H72O14 |
| Molecular Weight | 777.00 g/mol |
| Exact Mass | 776.49220697 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 23 |
| [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5877 | 58.77% |
| Caco-2 | - | 0.8722 | 87.22% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8386 | 83.86% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8178 | 81.78% |
| P-glycoprotein inhibitior | + | 0.6820 | 68.20% |
| P-glycoprotein substrate | - | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.6713 | 67.13% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8447 | 84.47% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.7845 | 78.45% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | - | 0.8570 | 85.70% |
| CYP2C8 inhibition | + | 0.4904 | 49.04% |
| CYP inhibitory promiscuity | - | 0.9347 | 93.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7515 | 75.15% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6476 | 64.76% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5949 | 59.49% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | III | 0.6343 | 63.43% |
| Estrogen receptor binding | + | 0.8342 | 83.42% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | + | 0.5239 | 52.39% |
| Glucocorticoid receptor binding | + | 0.6713 | 67.13% |
| Aromatase binding | + | 0.6100 | 61.00% |
| PPAR gamma | + | 0.7282 | 72.82% |
| Honey bee toxicity | - | 0.7148 | 71.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8331 | 83.31% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.48% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.40% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.03% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.99% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.99% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.13% | 95.93% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.07% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.56% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.35% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.15% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.46% | 96.00% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 83.97% | 87.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.47% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.66% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10078948 |
| LOTUS | LTS0100149 |
| wikiData | Q77423684 |