5-Tetracosylbenzene-1,3-diol
| Internal ID | 805b5cd8-4ed2-45e7-a7b0-bab119a2e22c |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 5-tetracosylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-29(31)27-30(32)26-28/h25-27,31-32H,2-24H2,1H3 |
| InChI Key | NIHUANQNBVIFHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H54O2 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 13.90 |
| Atomic LogP (AlogP) | 10.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.6574 | 65.74% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6346 | 63.46% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5590 | 55.90% |
| P-glycoprotein inhibitior | - | 0.6635 | 66.35% |
| P-glycoprotein substrate | - | 0.7836 | 78.36% |
| CYP3A4 substrate | - | 0.6278 | 62.78% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | + | 0.4159 | 41.59% |
| CYP3A4 inhibition | + | 0.7992 | 79.92% |
| CYP2C9 inhibition | - | 0.5864 | 58.64% |
| CYP2C19 inhibition | - | 0.5321 | 53.21% |
| CYP2D6 inhibition | - | 0.7449 | 74.49% |
| CYP1A2 inhibition | + | 0.6790 | 67.90% |
| CYP2C8 inhibition | + | 0.4821 | 48.21% |
| CYP inhibitory promiscuity | + | 0.6662 | 66.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7311 | 73.11% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | + | 0.6161 | 61.61% |
| Eye irritation | + | 0.5908 | 59.08% |
| Skin irritation | + | 0.7610 | 76.10% |
| Skin corrosion | + | 0.7752 | 77.52% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4477 | 44.77% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5183 | 51.83% |
| skin sensitisation | + | 0.7692 | 76.92% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5982 | 59.82% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5630 | 56.30% |
| Acute Oral Toxicity (c) | III | 0.8120 | 81.20% |
| Estrogen receptor binding | + | 0.7432 | 74.32% |
| Androgen receptor binding | + | 0.5996 | 59.96% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | - | 0.4814 | 48.14% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7706 | 77.06% |
| Honey bee toxicity | - | 0.9939 | 99.39% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 | 97.18% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.74% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.59% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.55% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.32% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.36% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.90% | 92.86% |
| CHEMBL240 | Q12809 | HERG | 81.98% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.91% | 96.95% |
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