Methoxyfuranalcohol
| Internal ID | 40899d00-8f08-4723-a903-9578392610c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5S,5aS,8aR,9S)-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O3/c1-15(2)6-11-13(7-15)16(3,18-4)5-10-8-19-9-12(10)14(11)17/h8-9,11,13-14,17H,5-7H2,1-4H3/t11-,13+,14+,16+/m1/s1 |
| InChI Key | MJAOGWGGDHXKJE-DSRCVFDASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 42.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.6750 | 67.50% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5590 | 55.90% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8887 | 88.87% |
| P-glycoprotein inhibitior | - | 0.9091 | 90.91% |
| P-glycoprotein substrate | - | 0.8615 | 86.15% |
| CYP3A4 substrate | + | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 0.5957 | 59.57% |
| CYP2D6 substrate | + | 0.3663 | 36.63% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.6130 | 61.30% |
| CYP2C19 inhibition | - | 0.5697 | 56.97% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.5729 | 57.29% |
| CYP2C8 inhibition | - | 0.6398 | 63.98% |
| CYP inhibitory promiscuity | - | 0.9003 | 90.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5739 | 57.39% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7084 | 70.84% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5086 | 50.86% |
| skin sensitisation | - | 0.7614 | 76.14% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5678 | 56.78% |
| Acute Oral Toxicity (c) | III | 0.4875 | 48.75% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5321 | 53.21% |
| Thyroid receptor binding | + | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | - | 0.6304 | 63.04% |
| Aromatase binding | - | 0.5911 | 59.11% |
| PPAR gamma | - | 0.7100 | 71.00% |
| Honey bee toxicity | - | 0.6958 | 69.58% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9097 | 90.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.57% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.42% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.45% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.16% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9992989 |
| LOTUS | LTS0115010 |
| wikiData | Q77510453 |