Biatriosporin I
| Internal ID | 3f8762f7-a8c5-47a9-9c13-7c4a06a39a55 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3S,4aR,5S,10aR)-5,9-dihydroxy-7-methoxy-3-methyl-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-10-one |
| SMILES (Canonical) | CC1CC2C(CO1)C(=O)C3=C(C2O)C=C(C=C3O)OC |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@H](CO1)C(=O)C3=C([C@H]2O)C=C(C=C3O)OC |
| InChI | InChI=1S/C15H18O5/c1-7-3-9-11(6-20-7)15(18)13-10(14(9)17)4-8(19-2)5-12(13)16/h4-5,7,9,11,14,16-17H,3,6H2,1-2H3/t7-,9+,11-,14-/m0/s1 |
| InChI Key | STKYMXZPDKEYLD-NHKHPPAVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL3966061 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.5736 | 57.36% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8009 | 80.09% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8748 | 87.48% |
| P-glycoprotein inhibitior | - | 0.8701 | 87.01% |
| P-glycoprotein substrate | - | 0.8744 | 87.44% |
| CYP3A4 substrate | + | 0.6113 | 61.13% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.7786 | 77.86% |
| CYP3A4 inhibition | - | 0.5280 | 52.80% |
| CYP2C9 inhibition | - | 0.6484 | 64.84% |
| CYP2C19 inhibition | + | 0.6477 | 64.77% |
| CYP2D6 inhibition | - | 0.6274 | 62.74% |
| CYP1A2 inhibition | + | 0.9096 | 90.96% |
| CYP2C8 inhibition | + | 0.4510 | 45.10% |
| CYP inhibitory promiscuity | - | 0.6935 | 69.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9113 | 91.13% |
| Carcinogenicity (trinary) | Non-required | 0.6755 | 67.55% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.8227 | 82.27% |
| Skin irritation | - | 0.7929 | 79.29% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7835 | 78.35% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8815 | 88.15% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7081 | 70.81% |
| Acute Oral Toxicity (c) | III | 0.6903 | 69.03% |
| Estrogen receptor binding | + | 0.7322 | 73.22% |
| Androgen receptor binding | + | 0.7351 | 73.51% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | - | 0.6293 | 62.93% |
| PPAR gamma | + | 0.5713 | 57.13% |
| Honey bee toxicity | - | 0.8358 | 83.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9158 | 91.58% |
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 | 97.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.68% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.16% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.07% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.99% | 91.07% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.93% | 92.68% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.85% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.35% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.35% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.76% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.12% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.22% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.01% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.47% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
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 | 132523666 |
| LOTUS | LTS0016168 |
| wikiData | Q105260340 |