(6R)-6-[(1R,2S)-2-[(E)-2-[(2R,3S,4R,5S)-5-[(1S,3Z,6Z)-1-hydroxynona-3,6-dienyl]-4-[(R)-hydroxy-[(1R,2R)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]methyl]-2-[(2Z,5Z)-octa-2,5-dienyl]oxolan-3-yl]ethenyl]cyclopropyl]oxan-2-one
| Internal ID | 525c585a-e9bd-4ab4-8a79-6f2e1c3dee40 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6R)-6-[(1R,2S)-2-[(E)-2-[(2R,3S,4R,5S)-5-[(1S,3Z,6Z)-1-hydroxynona-3,6-dienyl]-4-[(R)-hydroxy-[(1R,2R)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]methyl]-2-[(2Z,5Z)-octa-2,5-dienyl]oxolan-3-yl]ethenyl]cyclopropyl]oxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H58O7/c1-3-5-7-9-11-13-17-32(41)40-38(39(44)31-26-30(31)35-20-16-22-37(43)46-35)28(33(47-40)18-14-12-10-8-6-4-2)24-23-27-25-29(27)34-19-15-21-36(42)45-34/h5-8,11-14,23-24,27-35,38-41,44H,3-4,9-10,15-22,25-26H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,24-23+/t27-,28-,29-,30-,31-,32+,33-,34-,35-,38-,39-,40-/m1/s1 |
| InChI Key | WAXJBYWZOGLWKG-KFFWCQRQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H58O7 |
| Molecular Weight | 650.90 g/mol |
| Exact Mass | 650.41825418 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(1R,2S)-2-[(E)-2-[(2R,3S,4R,5S)-5-[(1S,3Z,6Z)-1-hydroxynona-3,6-dienyl]-4-[(R)-hydroxy-[(1R,2R)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]methyl]-2-[(2Z,5Z)-octa-2,5-dienyl]oxolan-3-yl]ethenyl]cyclopropyl]oxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a2fee860-827c-11ee-a672-7598cc86b00a.jpg "2D Structure of (6R)-6-[(1R,2S)-2-[(E)-2-[(2R,3S,4R,5S)-5-[(1S,3Z,6Z)-1-hydroxynona-3,6-dienyl]-4-[(R)-hydroxy-[(1R,2R)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]methyl]-2-[(2Z,5Z)-octa-2,5-dienyl]oxolan-3-yl]ethenyl]cyclopropyl]oxan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8773 | 87.73% |
| Caco-2 | - | 0.8436 | 84.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8908 | 89.08% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8179 | 81.79% |
| OATP1B3 inhibitior | + | 0.8557 | 85.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8421 | 84.21% |
| P-glycoprotein inhibitior | + | 0.6904 | 69.04% |
| P-glycoprotein substrate | - | 0.5228 | 52.28% |
| CYP3A4 substrate | + | 0.6536 | 65.36% |
| CYP2C9 substrate | - | 0.8456 | 84.56% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.5786 | 57.86% |
| CYP2C9 inhibition | - | 0.8297 | 82.97% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8939 | 89.39% |
| CYP2C8 inhibition | + | 0.4487 | 44.87% |
| CYP inhibitory promiscuity | - | 0.8660 | 86.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5591 | 55.91% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.6976 | 69.76% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.5919 | 59.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7880 | 78.80% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.8970 | 89.70% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7504 | 75.04% |
| Acute Oral Toxicity (c) | III | 0.3326 | 33.26% |
| Estrogen receptor binding | + | 0.7978 | 79.78% |
| Androgen receptor binding | + | 0.5435 | 54.35% |
| Thyroid receptor binding | - | 0.5936 | 59.36% |
| Glucocorticoid receptor binding | - | 0.4728 | 47.28% |
| Aromatase binding | + | 0.5246 | 52.46% |
| PPAR gamma | + | 0.6742 | 67.42% |
| Honey bee toxicity | - | 0.7969 | 79.69% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9373 | 93.73% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 90.16% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.39% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.33% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.40% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.01% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.49% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.94% | 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 | 162999439 |
| LOTUS | LTS0269547 |
| wikiData | Q105300514 |