(1E,3S,4S,5E)-1-[6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-2-(hydroxymethyl)phenyl]undeca-1,5-diene-3,4-diol
| Internal ID | 34d55699-5baa-4f9d-aa7d-de8541aa6f62 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | (1E,3S,4S,5E)-1-[6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-2-(hydroxymethyl)phenyl]undeca-1,5-diene-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O6/c1-4-5-6-7-8-9-20(26)21(27)13-11-17-16(14-22(28)23(2,3)29)10-12-19(25)18(17)15-24/h8-13,20-22,24-29H,4-7,14-15H2,1-3H3/b9-8+,13-11+/t20-,21-,22-/m0/s1 |
| InChI Key | YGAOKHUBSRHQKB-BLHPJWOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H36O6 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (1E,3S,4S,5E)-1-[6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-2-(hydroxymethyl)phenyl]undeca-1,5-diene-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/06512a60-8525-11ee-a3bc-e14ea6f3e9a7.jpg "2D Structure of (1E,3S,4S,5E)-1-[6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-hydroxy-2-(hydroxymethyl)phenyl]undeca-1,5-diene-3,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.6972 | 69.72% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8342 | 83.42% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.7909 | 79.09% |
| OATP1B3 inhibitior | + | 0.8710 | 87.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | + | 0.6685 | 66.85% |
| P-glycoprotein inhibitior | - | 0.5790 | 57.90% |
| P-glycoprotein substrate | - | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.5108 | 51.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7582 | 75.82% |
| CYP3A4 inhibition | + | 0.7491 | 74.91% |
| CYP2C9 inhibition | - | 0.7693 | 76.93% |
| CYP2C19 inhibition | - | 0.8164 | 81.64% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | + | 0.5104 | 51.04% |
| CYP2C8 inhibition | + | 0.5106 | 51.06% |
| CYP inhibitory promiscuity | - | 0.8705 | 87.05% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7084 | 70.84% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.6624 | 66.24% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7973 | 79.73% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | - | 0.5801 | 58.01% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6270 | 62.70% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | III | 0.7279 | 72.79% |
| Estrogen receptor binding | + | 0.8996 | 89.96% |
| Androgen receptor binding | + | 0.5688 | 56.88% |
| Thyroid receptor binding | + | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | + | 0.6644 | 66.44% |
| Aromatase binding | + | 0.7087 | 70.87% |
| PPAR gamma | + | 0.7274 | 72.74% |
| Honey bee toxicity | - | 0.8765 | 87.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5187 | 51.87% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 98.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.60% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.68% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.47% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.21% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.16% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.81% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.63% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.95% | 99.43% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.94% | 89.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.89% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.02% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.80% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.65% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.63% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.86% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.84% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.01% | 96.90% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.75% | 80.78% |
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 | 163190736 |
| LOTUS | LTS0083771 |
| wikiData | Q105347934 |