5-[(1,5,8-Trimethyl-1,2-dihydroazuleno[6,5-b]furan-6-yl)methyl]benzene-1,2,3-triol
| Internal ID | 166d3d26-fd3c-46c8-b5fa-f4ef160e6ba0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | 5-[(1,5,8-trimethyl-1,2-dihydroazuleno[6,5-b]furan-6-yl)methyl]benzene-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O4/c1-11-4-15(6-14-7-18(23)22(25)19(24)8-14)21-12(2)5-20-16(9-17(11)21)13(3)10-26-20/h4-5,7-9,13,23-25H,6,10H2,1-3H3 |
| InChI Key | MGCBYGSAWIPHGZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O4 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-[(1,5,8-Trimethyl-1,2-dihydroazuleno[6,5-b]furan-6-yl)methyl]benzene-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5-158-trimethyl-12-dihydroazuleno65-bfuran-6-ylmethylbenzene-123-triol.jpg "2D Structure of 5-[(1,5,8-Trimethyl-1,2-dihydroazuleno[6,5-b]furan-6-yl)methyl]benzene-1,2,3-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8449 | 84.49% |
| Caco-2 | + | 0.7401 | 74.01% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5112 | 51.12% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5842 | 58.42% |
| P-glycoprotein inhibitior | - | 0.7062 | 70.62% |
| P-glycoprotein substrate | - | 0.6010 | 60.10% |
| CYP3A4 substrate | + | 0.5473 | 54.73% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | + | 0.4743 | 47.43% |
| CYP3A4 inhibition | - | 0.8395 | 83.95% |
| CYP2C9 inhibition | - | 0.6649 | 66.49% |
| CYP2C19 inhibition | - | 0.6980 | 69.80% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | + | 0.7753 | 77.53% |
| CYP2C8 inhibition | + | 0.5338 | 53.38% |
| CYP inhibitory promiscuity | + | 0.5571 | 55.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5511 | 55.11% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.7309 | 73.09% |
| Skin irritation | - | 0.7351 | 73.51% |
| Skin corrosion | - | 0.8917 | 89.17% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4908 | 49.08% |
| Micronuclear | - | 0.6119 | 61.19% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6405 | 64.05% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8674 | 86.74% |
| Acute Oral Toxicity (c) | III | 0.5381 | 53.81% |
| Estrogen receptor binding | + | 0.8817 | 88.17% |
| Androgen receptor binding | + | 0.7105 | 71.05% |
| Thyroid receptor binding | + | 0.8097 | 80.97% |
| Glucocorticoid receptor binding | + | 0.7910 | 79.10% |
| Aromatase binding | + | 0.6281 | 62.81% |
| PPAR gamma | + | 0.8112 | 81.12% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9135 | 91.35% |
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 | 99.32% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.17% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.25% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.07% | 99.15% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.85% | 94.80% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.04% | 97.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.45% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.28% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.71% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.92% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.57% | 93.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.51% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.41% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.35% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.82% | 96.95% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.36% | 96.11% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.81% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.26% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.65% | 90.24% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.10% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.33% | 94.00% |
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 | 10383228 |
| LOTUS | LTS0141755 |
| wikiData | Q105163191 |