(4R,8S)-4-hydroxy-8-[(E,2S,7S)-7-hydroxy-4,8-dimethyl-3-oxonon-4-en-2-yl]-5-methyloxocan-2-one
| Internal ID | 6c203437-8844-4208-b4e2-0ebeff5f3710 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4R,8S)-4-hydroxy-8-[(E,2S,7S)-7-hydroxy-4,8-dimethyl-3-oxonon-4-en-2-yl]-5-methyloxocan-2-one |
| SMILES (Canonical) | CC1CCC(OC(=O)CC1O)C(C)C(=O)C(=CCC(C(C)C)O)C |
| SMILES (Isomeric) | CC1CC[C@H](OC(=O)C[C@H]1O)[C@H](C)C(=O)/C(=C/C[C@@H](C(C)C)O)/C |
| InChI | InChI=1S/C19H32O5/c1-11(2)15(20)8-6-13(4)19(23)14(5)17-9-7-12(3)16(21)10-18(22)24-17/h6,11-12,14-17,20-21H,7-10H2,1-5H3/b13-6+/t12?,14-,15-,16+,17-/m0/s1 |
| InChI Key | AZNPNWIKQRLWQF-YHYITYEZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H32O5 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (4R,8S)-4-hydroxy-8-[(E,2S,7S)-7-hydroxy-4,8-dimethyl-3-oxonon-4-en-2-yl]-5-methyloxocan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4r8s-4-hydroxy-8-e2s7s-7-hydroxy-48-dimethyl-3-oxonon-4-en-2-yl-5-methyloxocan-2-one.jpg "2D Structure of (4R,8S)-4-hydroxy-8-[(E,2S,7S)-7-hydroxy-4,8-dimethyl-3-oxonon-4-en-2-yl]-5-methyloxocan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | + | 0.5470 | 54.70% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7298 | 72.98% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7923 | 79.23% |
| P-glycoprotein inhibitior | - | 0.6605 | 66.05% |
| P-glycoprotein substrate | - | 0.6244 | 62.44% |
| CYP3A4 substrate | + | 0.5732 | 57.32% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8970 | 89.70% |
| CYP3A4 inhibition | + | 0.6542 | 65.42% |
| CYP2C9 inhibition | - | 0.8745 | 87.45% |
| CYP2C19 inhibition | - | 0.7148 | 71.48% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.7574 | 75.74% |
| CYP2C8 inhibition | - | 0.8658 | 86.58% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.5943 | 59.43% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8455 | 84.55% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7107 | 71.07% |
| skin sensitisation | - | 0.7554 | 75.54% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6562 | 65.62% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6350 | 63.50% |
| Acute Oral Toxicity (c) | III | 0.3460 | 34.60% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5551 | 55.51% |
| Thyroid receptor binding | - | 0.6206 | 62.06% |
| Glucocorticoid receptor binding | - | 0.5156 | 51.56% |
| Aromatase binding | - | 0.6269 | 62.69% |
| PPAR gamma | - | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.8716 | 87.16% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.07% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.16% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.61% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.88% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.62% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.75% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.82% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.29% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.14% | 91.19% |
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 | 101666335 |
| LOTUS | LTS0231502 |
| wikiData | Q104921816 |