1,3,4,5,6-Pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
| Internal ID | 4f8cdc63-37ba-4235-a208-66aac7690951 |
| Taxonomy | Lipids and lipid-like molecules > Endocannabinoids |
| IUPAC Name | 1,3,4,5,6-pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate |
| SMILES (Canonical) | CCC(C)CC(C)CC(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(=O)OC(CO)C(C(C(CO)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CCC(C)CC(C)CC(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(=O)OC(CO)C(C(C(CO)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O |
| InChI | InChI=1S/C41H74O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(19-44)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-30(18-43)35(49)34(48)29(45)17-42/h14-16,20-22,25-27,29-39,41-52H,11-13,17-19H2,1-10H3 |
| InChI Key | ZGYDGOMGZVDMKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H74O15 |
| Molecular Weight | 807.00 g/mol |
| Exact Mass | 806.50277165 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of 1,3,4,5,6-Pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/bae9fba0-8683-11ee-a128-c7cc2d83bdbc.jpg "2D Structure of 1,3,4,5,6-Pentahydroxyhexan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[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 | - | 0.8731 | 87.31% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8426 | 84.26% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8428 | 84.28% |
| P-glycoprotein inhibitior | + | 0.6913 | 69.13% |
| P-glycoprotein substrate | - | 0.5169 | 51.69% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| 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 | + | 0.5000 | 50.00% |
| 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 | - | 0.9096 | 90.96% |
| 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 | + | 0.6541 | 65.41% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| 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 | + | 0.5469 | 54.69% |
| Acute Oral Toxicity (c) | III | 0.6343 | 63.43% |
| Estrogen receptor binding | + | 0.8366 | 83.66% |
| Androgen receptor binding | + | 0.6054 | 60.54% |
| Thyroid receptor binding | + | 0.5322 | 53.22% |
| Glucocorticoid receptor binding | + | 0.6728 | 67.28% |
| Aromatase binding | + | 0.5944 | 59.44% |
| PPAR gamma | + | 0.7399 | 73.99% |
| Honey bee toxicity | - | 0.7224 | 72.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| 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 | 97.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.55% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.01% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.98% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.79% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.30% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.19% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.70% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.67% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.07% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.01% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.56% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.84% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.59% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.04% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85091736 |
| LOTUS | LTS0214095 |
| wikiData | Q104202393 |