Hierridin B
| Internal ID | 65132a63-63a6-4a7d-95bf-846317bfd15a |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2,4-dimethoxy-6-pentadecylphenol |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O |
| InChI | InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h18-19,24H,4-17H2,1-3H3 |
| InChI Key | VNEAIGHVYDWTTQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H40O3 |
| Molecular Weight | 364.60 g/mol |
| Exact Mass | 364.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 7.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| CHEMBL4548932 |
| SCHEMBL21558842 |
| 2,4-dimethoxy-6-pentadecylphenol |
| DTXSID601047750 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.7096 | 70.96% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8676 | 86.76% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8275 | 82.75% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6058 | 60.58% |
| P-glycoprotein inhibitior | - | 0.5195 | 51.95% |
| P-glycoprotein substrate | - | 0.6682 | 66.82% |
| CYP3A4 substrate | - | 0.5574 | 55.74% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.7277 | 72.77% |
| CYP2C9 inhibition | - | 0.7391 | 73.91% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8517 | 85.17% |
| CYP1A2 inhibition | + | 0.6015 | 60.15% |
| CYP2C8 inhibition | + | 0.7327 | 73.27% |
| CYP inhibitory promiscuity | - | 0.6779 | 67.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.6333 | 63.33% |
| Eye corrosion | - | 0.9044 | 90.44% |
| Eye irritation | - | 0.5539 | 55.39% |
| Skin irritation | - | 0.6665 | 66.65% |
| Skin corrosion | - | 0.7359 | 73.59% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4115 | 41.15% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | + | 0.5086 | 50.86% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6514 | 65.14% |
| Acute Oral Toxicity (c) | III | 0.7410 | 74.10% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | + | 0.5944 | 59.44% |
| Thyroid receptor binding | + | 0.5867 | 58.67% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6100 | 61.00% |
| PPAR gamma | + | 0.7306 | 73.06% |
| Honey bee toxicity | - | 0.9836 | 98.36% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7691 | 76.91% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.69% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 94.76% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.60% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.00% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.24% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.63% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.11% | 92.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.13% | 92.68% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.68% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.59% | 93.99% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.42% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.22% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.16% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.08% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.82% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.92% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.65% | 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 | 10021709 |
| LOTUS | LTS0223488 |
| wikiData | Q77280843 |