(+)-6-Hydroxysporotricale
| Internal ID | 08454f6d-b2ff-418b-80c5-be00a403ad4f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-4,5-dihydroxy-3-[9-[(2S,5R)-2-hydroxy-5-methyloxolan-2-yl]nonyl]-7-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O7/c1-15-11-13-23(27,30-15)12-9-7-5-3-4-6-8-10-17-19-20(22(26)29-17)18(28-2)14-16(24)21(19)25/h14-15,17,24-25,27H,3-13H2,1-2H3/t15-,17-,23+/m1/s1 |
| InChI Key | MYKLWYLNYXNPHN-YAEBDLLGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H34O7 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9277 | 92.77% |
| Caco-2 | - | 0.6381 | 63.81% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7874 | 78.74% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.8569 | 85.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6674 | 66.74% |
| P-glycoprotein inhibitior | - | 0.5103 | 51.03% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6502 | 65.02% |
| CYP2C9 substrate | - | 0.5831 | 58.31% |
| CYP2D6 substrate | - | 0.8417 | 84.17% |
| CYP3A4 inhibition | - | 0.6022 | 60.22% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.7823 | 78.23% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.5569 | 55.69% |
| CYP2C8 inhibition | + | 0.5055 | 50.55% |
| CYP inhibitory promiscuity | - | 0.9378 | 93.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5719 | 57.19% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.6883 | 68.83% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6512 | 65.12% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5214 | 52.14% |
| skin sensitisation | - | 0.8423 | 84.23% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6242 | 62.42% |
| Acute Oral Toxicity (c) | II | 0.3961 | 39.61% |
| Estrogen receptor binding | + | 0.5927 | 59.27% |
| Androgen receptor binding | + | 0.7243 | 72.43% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7045 | 70.45% |
| Aromatase binding | + | 0.5615 | 56.15% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5804 | 58.04% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 | 99.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.19% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.18% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.69% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.26% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.54% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.57% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.54% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.48% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.21% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.01% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.99% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.72% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.82% | 93.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.59% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.78% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.60% | 99.23% |
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 | 139586665 |
| LOTUS | LTS0128751 |
| wikiData | Q77511652 |