Aspermicrone B
| Internal ID | f0717e5e-1ee2-433a-9939-2049f0c23659 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (1R,3R)-4,5,5',6,6',7'-hexahydroxy-1-methoxy-7,8'-dimethylspiro[1H-2-benzofuran-3,3'-1H-isochromene]-4'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O10/c1-5-7-4-28-19(17(26)9(7)13(22)15(24)11(5)20)10-8(18(27-3)29-19)6(2)12(21)16(25)14(10)23/h18,20-25H,4H2,1-3H3/t18-,19-/m1/s1 |
| InChI Key | QMVOBCWDKWKDII-RTBURBONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O10 |
| Molecular Weight | 406.30 g/mol |
| Exact Mass | 406.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6451 | 64.51% |
| Caco-2 | - | 0.5544 | 55.44% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6276 | 62.76% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7903 | 79.03% |
| P-glycoprotein inhibitior | - | 0.7793 | 77.93% |
| P-glycoprotein substrate | - | 0.6510 | 65.10% |
| CYP3A4 substrate | + | 0.6059 | 60.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.7265 | 72.65% |
| CYP2C9 inhibition | - | 0.8502 | 85.02% |
| CYP2C19 inhibition | - | 0.7417 | 74.17% |
| CYP2D6 inhibition | - | 0.7956 | 79.56% |
| CYP1A2 inhibition | - | 0.6778 | 67.78% |
| CYP2C8 inhibition | - | 0.5622 | 56.22% |
| CYP inhibitory promiscuity | - | 0.5738 | 57.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | + | 0.5347 | 53.47% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4178 | 41.78% |
| Micronuclear | + | 0.6474 | 64.74% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8635 | 86.35% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4513 | 45.13% |
| Acute Oral Toxicity (c) | III | 0.6085 | 60.85% |
| Estrogen receptor binding | + | 0.8408 | 84.08% |
| Androgen receptor binding | + | 0.6785 | 67.85% |
| Thyroid receptor binding | + | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | + | 0.7421 | 74.21% |
| Aromatase binding | - | 0.5602 | 56.02% |
| PPAR gamma | + | 0.5464 | 54.64% |
| Honey bee toxicity | - | 0.7593 | 75.93% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9553 | 95.53% |
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 | 98.65% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.56% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.49% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.18% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.96% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.60% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.37% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.60% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 84.36% | 89.76% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.94% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.27% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.04% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.91% | 92.68% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.88% | 91.49% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.67% | 94.42% |
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 | 145720716 |
| LOTUS | LTS0160213 |
| wikiData | Q105224176 |