5-(Hydroxymethyl)-3-(3-methylbut-2-enyl)benzene-1,2-diol
| Internal ID | a98e25fe-7cdf-479b-bbf4-c13e7e207b8d |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 5-(hydroxymethyl)-3-(3-methylbut-2-enyl)benzene-1,2-diol |
| SMILES (Canonical) | CC(=CCC1=C(C(=CC(=C1)CO)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=CC(=C1)CO)O)O)C |
| InChI | InChI=1S/C12H16O3/c1-8(2)3-4-10-5-9(7-13)6-11(14)12(10)15/h3,5-6,13-15H,4,7H2,1-2H3 |
| InChI Key | IGPVDMRGJYQIFC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 5-(hydroxymethyl)-3-(3-methylbut-2-enyl)benzene-1,2-diol |
| 1,2-Benzenediol,5-(hydroxymethyl)-3-(3-methyl-2-butenyl)-(9CI) |
| 3,4-dihydroxy-5-prenylbenzyl alcohol |
| 1-[2',3'-dihydroxy-5'-(hydroxymethyl)phenyl]-3-methyl-but-2-ene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.5436 | 54.36% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8870 | 88.70% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8504 | 85.04% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.6996 | 69.96% |
| CYP3A4 inhibition | - | 0.6456 | 64.56% |
| CYP2C9 inhibition | + | 0.5980 | 59.80% |
| CYP2C19 inhibition | - | 0.5301 | 53.01% |
| CYP2D6 inhibition | - | 0.7605 | 76.05% |
| CYP1A2 inhibition | + | 0.7500 | 75.00% |
| CYP2C8 inhibition | - | 0.8623 | 86.23% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.7164 | 71.64% |
| Eye corrosion | - | 0.9609 | 96.09% |
| Eye irritation | + | 0.9730 | 97.30% |
| Skin irritation | - | 0.6904 | 69.04% |
| Skin corrosion | - | 0.7417 | 74.17% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4927 | 49.27% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.6542 | 65.42% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7573 | 75.73% |
| Acute Oral Toxicity (c) | III | 0.7200 | 72.00% |
| Estrogen receptor binding | - | 0.5187 | 51.87% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6003 | 60.03% |
| Glucocorticoid receptor binding | + | 0.6485 | 64.85% |
| Aromatase binding | - | 0.6444 | 64.44% |
| PPAR gamma | + | 0.6067 | 60.67% |
| Honey bee toxicity | - | 0.9433 | 94.33% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 | 98.62% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.25% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.80% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.00% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.67% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.48% | 99.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.67% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9990627 |
| LOTUS | LTS0125472 |
| wikiData | Q77502952 |