Hericenol D
| Internal ID | 74ea4218-5edc-414e-88b3-40947924e528 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-(hydroxymethyl)-3-methoxy-2-[(2E,5E)-7-methoxy-3,7-dimethylocta-2,5-dienyl]-6-(methoxymethyl)phenol |
| SMILES (Canonical) | CC(=CCC1=C(C=C(C(=C1O)COC)CO)OC)CC=CC(C)(C)OC |
| SMILES (Isomeric) | C/C(=C\CC1=C(C=C(C(=C1O)COC)CO)OC)/C/C=C/C(C)(C)OC |
| InChI | InChI=1S/C21H32O5/c1-15(8-7-11-21(2,3)26-6)9-10-17-19(25-5)12-16(13-22)18(14-24-4)20(17)23/h7,9,11-12,22-23H,8,10,13-14H2,1-6H3/b11-7+,15-9+ |
| InChI Key | ZDQPYKPEXKAJMI-BIUQSXLLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| 5-(hydroxymethyl)-3-methoxy-2-[(2E,5E)-7-methoxy-3,7-dimethylocta-2,5-dienyl]-6-(methoxymethyl)phenol |
| 1-hydroxy-5-hydroxymethyl-6-methoxymethyl-3-methoxy-2-(7-methoxy-3,7-dimethylocta-2,6-dienyl)-benzene |
| 3-(hydroxymethyl)-5-methoxy-6-[(2E,5E)-7-methoxy-3,7-dimethylocta-2,5-dien-1-yl]-2-(methoxymethyl)phenol |
| 3-Hydroxymethyl-5-methoxy-6-(7-methoxy-3,7-dimethyl-octa-2,5-dienyl)-2-methoxymethyl-phenol |
| benzenemethanol, 3-hydroxy-5-methoxy-4-[(2E,5E)-7-methoxy-3,7-dimethyl-2,5-octadienyl]-2-(methoxymethyl)- |
| InChI=1/C21H32O5/c1-15(8-7-11-21(2,3)26-6)9-10-17-19(25-5)12-16(13-22)18(14-24-4)20(17)23/h7,9,11-12,22-23H,8,10,13-14H2,1-6H3/b11-7+,15-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.8117 | 81.17% |
| Blood Brain Barrier | + | 0.5635 | 56.35% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8331 | 83.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7519 | 75.19% |
| OATP1B3 inhibitior | + | 0.8985 | 89.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8345 | 83.45% |
| P-glycoprotein inhibitior | - | 0.4402 | 44.02% |
| P-glycoprotein substrate | - | 0.6536 | 65.36% |
| CYP3A4 substrate | + | 0.6017 | 60.17% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.6725 | 67.25% |
| CYP3A4 inhibition | + | 0.5781 | 57.81% |
| CYP2C9 inhibition | - | 0.6388 | 63.88% |
| CYP2C19 inhibition | + | 0.5303 | 53.03% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | + | 0.5264 | 52.64% |
| CYP2C8 inhibition | + | 0.5908 | 59.08% |
| CYP inhibitory promiscuity | - | 0.7615 | 76.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7371 | 73.71% |
| Carcinogenicity (trinary) | Non-required | 0.6709 | 67.09% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8321 | 83.21% |
| Skin irritation | - | 0.8270 | 82.70% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8424 | 84.24% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6528 | 65.28% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7205 | 72.05% |
| Acute Oral Toxicity (c) | III | 0.5937 | 59.37% |
| Estrogen receptor binding | + | 0.7844 | 78.44% |
| Androgen receptor binding | + | 0.5680 | 56.80% |
| Thyroid receptor binding | + | 0.7232 | 72.32% |
| Glucocorticoid receptor binding | + | 0.7201 | 72.01% |
| Aromatase binding | + | 0.7172 | 71.72% |
| PPAR gamma | + | 0.7626 | 76.26% |
| Honey bee toxicity | - | 0.8052 | 80.52% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.70% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.96% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.47% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.31% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.28% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.08% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.76% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.98% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.84% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.10% | 86.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 636778 |
| LOTUS | LTS0233493 |
| wikiData | Q77521285 |