9-Octadecenoic acid (9Z)-, [4-[(2Z)-3,7-dimethyl-2,6-octadienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl ester
| Internal ID | 93f4be3b-0009-4957-a31a-1ef0cdfb1fa3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | [4-(3,7-dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadec-9-enoate |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)OC |
| SMILES (Isomeric) | CCCCCCCCC=CCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)OC |
| InChI | InChI=1S/C37H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3 |
| InChI Key | UJSYMVCGDZCLIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H58O5 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.42842495 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 12.50 |
| Atomic LogP (AlogP) | 10.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 24 |
| 157207-55-1 |
| 9-Octadecenoic acid (9Z)-, [4-[(2Z)-3,7-dimethyl-2,6-octadienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl ester |
![2D Structure of 9-Octadecenoic acid (9Z)-, [4-[(2Z)-3,7-dimethyl-2,6-octadienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/47c4f3e0-7fe2-11ee-a855-51008e87ad42.jpg "2D Structure of 9-Octadecenoic acid (9Z)-, [4-[(2Z)-3,7-dimethyl-2,6-octadienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6993 | 69.93% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9427 | 94.27% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.7064 | 70.64% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.7818 | 78.18% |
| P-glycoprotein substrate | - | 0.5248 | 52.48% |
| CYP3A4 substrate | + | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 0.7841 | 78.41% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | + | 0.6546 | 65.46% |
| CYP2C9 inhibition | - | 0.5880 | 58.80% |
| CYP2C19 inhibition | + | 0.6885 | 68.85% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | + | 0.7947 | 79.47% |
| CYP2C8 inhibition | + | 0.7723 | 77.23% |
| CYP inhibitory promiscuity | - | 0.6880 | 68.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8750 | 87.50% |
| Skin irritation | - | 0.8665 | 86.65% |
| Skin corrosion | - | 0.9766 | 97.66% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6924 | 69.24% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7387 | 73.87% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7701 | 77.01% |
| Acute Oral Toxicity (c) | III | 0.4158 | 41.58% |
| Estrogen receptor binding | + | 0.7055 | 70.55% |
| Androgen receptor binding | + | 0.6829 | 68.29% |
| Thyroid receptor binding | - | 0.6529 | 65.29% |
| Glucocorticoid receptor binding | + | 0.6144 | 61.44% |
| Aromatase binding | - | 0.5985 | 59.85% |
| PPAR gamma | - | 0.4918 | 49.18% |
| Honey bee toxicity | - | 0.8764 | 87.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8278 | 82.78% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 99.51% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.07% | 99.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.39% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.54% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.06% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.24% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.31% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.42% | 82.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.64% | 86.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.01% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.96% | 97.21% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.52% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.12% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.16% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163016022 |
| LOTUS | LTS0249321 |
| wikiData | Q105274187 |