Roselipin 3C
| Internal ID | 89fad7fe-9f8b-4c4d-93b5-9eb8bf394f85 |
| Taxonomy | Lipids and lipid-like molecules > Endocannabinoids |
| IUPAC Name | [(2R,4R)-1,2,4,5-tetrahydroxypentan-3-yl] 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-2,6,10,14-tetraenoate |
| SMILES (Canonical) | CCC(C)CC(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(=O)OC(C(CO)O)C(CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CCC(C)CC(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(=O)OC([C@@H](CO)O)[C@@H](CO)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C40H70O14/c1-11-20(2)12-21(3)13-26(8)37(54-40-36(50)35(49)34(48)31(19-43)52-40)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)39(51)53-38(29(44)17-41)30(45)18-42/h13-16,20-22,25,27,29-38,40-50H,11-12,17-19H2,1-10H3/t20?,21?,22?,25?,27?,29-,30-,31-,32?,33?,34-,35+,36+,37?,40+/m1/s1 |
| InChI Key | GLFYCEYOBBTVGJ-KOIQDMCVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H70O14 |
| Molecular Weight | 775.00 g/mol |
| Exact Mass | 774.47655690 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5877 | 58.77% |
| Caco-2 | - | 0.8698 | 86.98% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8397 | 83.97% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8088 | 80.88% |
| P-glycoprotein inhibitior | + | 0.6882 | 68.82% |
| P-glycoprotein substrate | - | 0.5855 | 58.55% |
| CYP3A4 substrate | + | 0.6519 | 65.19% |
| 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 | + | 0.4439 | 44.39% |
| CYP inhibitory promiscuity | - | 0.9347 | 93.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7515 | 75.15% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3727 | 37.27% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6699 | 66.99% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5238 | 52.38% |
| Acute Oral Toxicity (c) | III | 0.6343 | 63.43% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.6095 | 60.95% |
| Thyroid receptor binding | + | 0.5256 | 52.56% |
| Glucocorticoid receptor binding | + | 0.6390 | 63.90% |
| Aromatase binding | + | 0.5581 | 55.81% |
| PPAR gamma | + | 0.7031 | 70.31% |
| Honey bee toxicity | - | 0.7053 | 70.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 | 97.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.88% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.24% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.68% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.50% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.10% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.16% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.03% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.04% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.69% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.47% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.90% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.71% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.87% | 89.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.63% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.59% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.16% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.11% | 100.00% |
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 | 139587561 |
| LOTUS | LTS0053155 |
| wikiData | Q77569127 |