Hericenol A
| Internal ID | 1dfe29a8-7446-4df4-a42a-6ff6c72d7651 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol |
| SMILES (Canonical) | CC(=CCCC(=CCC1=C(C=C(C(=C1O)CO)CO)OC)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC1=C(C=C(C(=C1O)CO)CO)OC)/C)C |
| InChI | InChI=1S/C19H28O4/c1-13(2)6-5-7-14(3)8-9-16-18(23-4)10-15(11-20)17(12-21)19(16)22/h6,8,10,20-22H,5,7,9,11-12H2,1-4H3/b14-8+ |
| InChI Key | ZQWDVHGEBJGBTO-RIYZIHGNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methoxyphenol |
| 2-((2E)-3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methoxyphenol |
| RefChem:145787 |
| 460991-85-9 |
| SCHEMBL30010642 |
| CHEBI:226238 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | + | 0.8201 | 82.01% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8458 | 84.58% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.7888 | 78.88% |
| OATP1B3 inhibitior | + | 0.8979 | 89.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6067 | 60.67% |
| BSEP inhibitior | + | 0.6288 | 62.88% |
| P-glycoprotein inhibitior | - | 0.7993 | 79.93% |
| P-glycoprotein substrate | - | 0.8077 | 80.77% |
| CYP3A4 substrate | + | 0.5229 | 52.29% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3737 | 37.37% |
| CYP3A4 inhibition | + | 0.7018 | 70.18% |
| CYP2C9 inhibition | - | 0.5967 | 59.67% |
| CYP2C19 inhibition | + | 0.5228 | 52.28% |
| CYP2D6 inhibition | - | 0.8112 | 81.12% |
| CYP1A2 inhibition | + | 0.7184 | 71.84% |
| CYP2C8 inhibition | - | 0.6103 | 61.03% |
| CYP inhibitory promiscuity | - | 0.5822 | 58.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8050 | 80.50% |
| Carcinogenicity (trinary) | Non-required | 0.7347 | 73.47% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.7626 | 76.26% |
| Skin irritation | - | 0.8005 | 80.05% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3802 | 38.02% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6090 | 60.90% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8402 | 84.02% |
| Acute Oral Toxicity (c) | III | 0.5951 | 59.51% |
| Estrogen receptor binding | + | 0.7793 | 77.93% |
| Androgen receptor binding | + | 0.5853 | 58.53% |
| Thyroid receptor binding | + | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | + | 0.6426 | 64.26% |
| PPAR gamma | + | 0.8743 | 87.43% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 99.10% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.10% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.17% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.31% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.02% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.79% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.87% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.45% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.35% | 90.20% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.16% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.08% | 95.56% |
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 | 10403738 |
| LOTUS | LTS0256657 |
| wikiData | Q77511667 |