Minimoidione B
| Internal ID | 532770b8-8c89-44cc-810c-d3adf51f90c5 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 8',9-dihydroxy-3,3',6',7-tetramethoxyspiro[6H-phenalene-5,4'-naphthalene]-1,1'-dione |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)O)C(=O)C=C(C23CC4=C(C=C(C5=C4C(=C3)C(=CC5=O)OC)O)OC)OC |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)O)C(=O)C=C(C23CC4=C(C=C(C5=C4C(=C3)C(=CC5=O)OC)O)OC)OC |
| InChI | InChI=1S/C26H22O8/c1-31-12-5-15-24(16(27)6-12)19(30)9-22(34-4)26(15)10-13-20(32-2)7-17(28)25-18(29)8-21(33-3)14(11-26)23(13)25/h5-10,27,29H,11H2,1-4H3 |
| InChI Key | HJJVLOSOGVDXLM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H22O8 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:925918 |
| 8',9-dihydroxy-3,3',6',7-tetramethoxyspiro(6H-phenalene-5,4'-naphthalene)-1,1'-dione |
| CHEMBL4081934 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8427 | 84.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9097 | 90.97% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9321 | 93.21% |
| P-glycoprotein inhibitior | + | 0.7216 | 72.16% |
| P-glycoprotein substrate | - | 0.6931 | 69.31% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.7326 | 73.26% |
| CYP2C9 inhibition | - | 0.5152 | 51.52% |
| CYP2C19 inhibition | - | 0.6111 | 61.11% |
| CYP2D6 inhibition | - | 0.8340 | 83.40% |
| CYP1A2 inhibition | + | 0.6972 | 69.72% |
| CYP2C8 inhibition | + | 0.6308 | 63.08% |
| CYP inhibitory promiscuity | + | 0.6078 | 60.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8031 | 80.31% |
| Carcinogenicity (trinary) | Non-required | 0.4978 | 49.78% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.6507 | 65.07% |
| Skin irritation | - | 0.7425 | 74.25% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5850 | 58.50% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.7725 | 77.25% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.9168 | 91.68% |
| Acute Oral Toxicity (c) | III | 0.4663 | 46.63% |
| Estrogen receptor binding | + | 0.8879 | 88.79% |
| Androgen receptor binding | + | 0.7029 | 70.29% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | + | 0.8121 | 81.21% |
| Aromatase binding | + | 0.7146 | 71.46% |
| PPAR gamma | + | 0.8269 | 82.69% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 99.30% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 97.04% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.93% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.32% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.51% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.25% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.89% | 92.68% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.77% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.85% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.63% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.44% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.99% | 93.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.92% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.13% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.67% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.57% | 99.17% |
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 | 132497578 |
| LOTUS | LTS0067989 |
| wikiData | Q103815893 |