(S)-(+)-Sydonol
| Internal ID | 2ee5a2bc-1945-41d6-8302-52278b5b800a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-(hydroxymethyl)-2-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenol |
| SMILES (Canonical) | CC(C)CCCC(C)(C1=C(C=C(C=C1)CO)O)O |
| SMILES (Isomeric) | CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)CO)O)O |
| InChI | InChI=1S/C15H24O3/c1-11(2)5-4-8-15(3,18)13-7-6-12(10-16)9-14(13)17/h6-7,9,11,16-18H,4-5,8,10H2,1-3H3/t15-/m0/s1 |
| InChI Key | YOBQORBMRZQKGS-HNNXBMFYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 5-(hydroxymethyl)-2-((2S)-2-hydroxy-6-methylheptan-2-yl)phenol |
| 5-(hydroxymethyl)-2-[(2S)-2-hydroxy-6-methylheptan-2-yl]phenol |
| RefChem:70371 |
| Sydonol |
| CHEMBL2397439 |
| CHEBI:209216 |
| 5-(hydroxymethyl)-2-(2-hydroxy-6-methylheptan-2-yl)phenol |
| (S)-2-(2-Hydroxy-6-methylheptan-2-yl)-5-(hydroxymethyl)phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.8894 | 88.94% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7922 | 79.22% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8187 | 81.87% |
| P-glycoprotein inhibitior | - | 0.9721 | 97.21% |
| P-glycoprotein substrate | - | 0.6259 | 62.59% |
| CYP3A4 substrate | - | 0.5889 | 58.89% |
| CYP2C9 substrate | + | 0.5755 | 57.55% |
| CYP2D6 substrate | - | 0.6979 | 69.79% |
| CYP3A4 inhibition | - | 0.5796 | 57.96% |
| CYP2C9 inhibition | - | 0.6052 | 60.52% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | + | 0.6759 | 67.59% |
| CYP2C8 inhibition | - | 0.8400 | 84.00% |
| CYP inhibitory promiscuity | - | 0.7930 | 79.30% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6069 | 60.69% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.5203 | 52.03% |
| Skin irritation | - | 0.6548 | 65.48% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4567 | 45.67% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | + | 0.5187 | 51.87% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8865 | 88.65% |
| Acute Oral Toxicity (c) | III | 0.7954 | 79.54% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5334 | 53.34% |
| Thyroid receptor binding | + | 0.7725 | 77.25% |
| Glucocorticoid receptor binding | - | 0.4661 | 46.61% |
| Aromatase binding | + | 0.5801 | 58.01% |
| PPAR gamma | + | 0.6623 | 66.23% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8210 | 82.10% |
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 | 98.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.01% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.86% | 97.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.24% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.83% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.95% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.52% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.66% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.19% | 93.31% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.47% | 92.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.07% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.97% | 93.56% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.35% | 94.01% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.25% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.48% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25112062 |
| LOTUS | LTS0258774 |
| wikiData | Q105351228 |