Spiroxanthoquinodin A
| Internal ID | 501a8187-11de-424c-b221-941a36500ed7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | dimethyl (1S,2S,2'R,3R,6'S)-1,3,5,5'-tetrahydroxy-7-methyl-4,4'-dioxo-2'-[(2S)-5-oxooxolan-2-yl]spiro[1,3-dihydronaphthalene-2,9'-6,10-dihydro-3H-cyclohepta[g]chromene]-2',6'-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30O13/c1-13-8-16-23(17(33)9-13)26(37)28(39)31(27(16)38)7-6-15(29(40)42-2)22-14(11-31)10-19-24(25(22)36)18(34)12-32(45-19,30(41)43-3)20-4-5-21(35)44-20/h6-10,15,20,27-28,33,36,38-39H,4-5,11-12H2,1-3H3/t15-,20-,27-,28-,31+,32+/m0/s1 |
| InChI Key | UZLHOYMSNLJUDW-ROCUUYBPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H30O13 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8824 | 88.24% |
| Caco-2 | - | 0.8487 | 84.87% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7471 | 74.71% |
| OATP2B1 inhibitior | - | 0.7207 | 72.07% |
| OATP1B1 inhibitior | + | 0.8363 | 83.63% |
| OATP1B3 inhibitior | + | 0.8172 | 81.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9608 | 96.08% |
| P-glycoprotein inhibitior | + | 0.7521 | 75.21% |
| P-glycoprotein substrate | + | 0.6436 | 64.36% |
| CYP3A4 substrate | + | 0.7194 | 71.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.7881 | 78.81% |
| CYP2C9 inhibition | - | 0.7865 | 78.65% |
| CYP2C19 inhibition | - | 0.7650 | 76.50% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.7755 | 77.55% |
| CYP2C8 inhibition | + | 0.7053 | 70.53% |
| CYP inhibitory promiscuity | - | 0.7767 | 77.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4732 | 47.32% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6624 | 66.24% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8755 | 87.55% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4495 | 44.95% |
| Acute Oral Toxicity (c) | I | 0.4188 | 41.88% |
| Estrogen receptor binding | + | 0.8422 | 84.22% |
| Androgen receptor binding | + | 0.7535 | 75.35% |
| Thyroid receptor binding | + | 0.5761 | 57.61% |
| Glucocorticoid receptor binding | + | 0.8482 | 84.82% |
| Aromatase binding | + | 0.6734 | 67.34% |
| PPAR gamma | + | 0.6895 | 68.95% |
| Honey bee toxicity | - | 0.7282 | 72.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 99.82% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.48% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.17% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.20% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.43% | 91.07% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.96% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.68% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.66% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.20% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.19% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.40% | 94.80% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.07% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.21% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.36% | 80.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.94% | 93.04% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.95% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.05% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.53% | 92.94% |
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 | 139590963 |
| LOTUS | LTS0139115 |
| wikiData | Q105282284 |