6-Hydroxysporotricale
| Internal ID | f2bddeaa-1bd8-4200-a82e-990780b7319c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (3R)-4,5-dihydroxy-3-[(13R)-13-hydroxy-10-oxotetradecyl]-7-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC(CCC(=O)CCCCCCCCCC1C2=C(C(=CC(=C2C(=O)O1)OC)O)O)O |
| SMILES (Isomeric) | C[C@H](CCC(=O)CCCCCCCCC[C@@H]1C2=C(C(=CC(=C2C(=O)O1)OC)O)O)O |
| InChI | InChI=1S/C23H34O7/c1-15(24)12-13-16(25)10-8-6-4-3-5-7-9-11-18-20-21(23(28)30-18)19(29-2)14-17(26)22(20)27/h14-15,18,24,26-27H,3-13H2,1-2H3/t15-,18-/m1/s1 |
| InChI Key | LWNNVKZBAGYIMH-CRAIPNDOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H34O7 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| (3R)-4,5-Dihydroxy-3-[(13R)-13-hydroxy-10-oxotetradecyl]-7-methoxy-3H-2-benzofuran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9523 | 95.23% |
| Caco-2 | - | 0.6324 | 63.24% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7904 | 79.04% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.8962 | 89.62% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7956 | 79.56% |
| P-glycoprotein inhibitior | - | 0.5151 | 51.51% |
| P-glycoprotein substrate | - | 0.5255 | 52.55% |
| CYP3A4 substrate | + | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.8192 | 81.92% |
| CYP3A4 inhibition | - | 0.7369 | 73.69% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.7348 | 73.48% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | + | 0.6871 | 68.71% |
| CYP2C8 inhibition | - | 0.6142 | 61.42% |
| CYP inhibitory promiscuity | - | 0.9532 | 95.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6733 | 67.33% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7975 | 79.75% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4414 | 44.14% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8074 | 80.74% |
| Acute Oral Toxicity (c) | II | 0.3446 | 34.46% |
| Estrogen receptor binding | - | 0.6067 | 60.67% |
| Androgen receptor binding | + | 0.6804 | 68.04% |
| Thyroid receptor binding | - | 0.5660 | 56.60% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | - | 0.5452 | 54.52% |
| PPAR gamma | + | 0.5963 | 59.63% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5024 | 50.24% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 99.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.02% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.05% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.55% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.62% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.25% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.67% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.08% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.06% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.67% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.38% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.18% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.17% | 85.14% |
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 | 16099536 |
| LOTUS | LTS0245169 |
| wikiData | Q77503865 |