Arucatriol
| Internal ID | ab00d546-77d9-45db-93a4-d8abfbaafd18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C(=CC3=C2C(=O)CCC3(C)C)O)O)O |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)C(=CC3=C2C(=O)CCC3(C)C)O)O)O |
| InChI | InChI=1S/C19H22O4/c1-9(2)10-7-11-14(21)8-12-16(15(11)18(23)17(10)22)13(20)5-6-19(12,3)4/h7-9,21-23H,5-6H2,1-4H3 |
| InChI Key | JGLJXSKAUCHGPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O4 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 59400-18-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5846 | 58.46% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8507 | 85.07% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5839 | 58.39% |
| P-glycoprotein inhibitior | - | 0.8637 | 86.37% |
| P-glycoprotein substrate | - | 0.7731 | 77.31% |
| CYP3A4 substrate | + | 0.5635 | 56.35% |
| CYP2C9 substrate | - | 0.7484 | 74.84% |
| CYP2D6 substrate | - | 0.7686 | 76.86% |
| CYP3A4 inhibition | - | 0.7624 | 76.24% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.8796 | 87.96% |
| CYP2D6 inhibition | - | 0.8523 | 85.23% |
| CYP1A2 inhibition | + | 0.8490 | 84.90% |
| CYP2C8 inhibition | - | 0.8027 | 80.27% |
| CYP inhibitory promiscuity | - | 0.9068 | 90.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5913 | 59.13% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | + | 0.7103 | 71.03% |
| Skin irritation | - | 0.6348 | 63.48% |
| Skin corrosion | - | 0.9045 | 90.45% |
| Ames mutagenesis | - | 0.6064 | 60.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7711 | 77.11% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5780 | 57.80% |
| skin sensitisation | - | 0.7325 | 73.25% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9032 | 90.32% |
| Acute Oral Toxicity (c) | III | 0.7690 | 76.90% |
| Estrogen receptor binding | + | 0.8502 | 85.02% |
| Androgen receptor binding | + | 0.5799 | 57.99% |
| Thyroid receptor binding | + | 0.5768 | 57.68% |
| Glucocorticoid receptor binding | + | 0.9138 | 91.38% |
| Aromatase binding | + | 0.8090 | 80.90% |
| PPAR gamma | + | 0.8181 | 81.81% |
| Honey bee toxicity | - | 0.7788 | 77.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 99.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.12% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.74% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.18% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.27% | 96.21% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.33% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.26% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.77% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.38% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.18% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.23% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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