Oxisterigmatocystin A
| Internal ID | 4482809b-2684-4418-810a-1bb67468d517 |
| Taxonomy | Phenylpropanoids and polyketides > Sterigmatocystins |
| IUPAC Name | (3S,5R,7S)-15-hydroxy-5,11,18-trimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O8/c1-23-10-5-4-9(21)15-17(22)16-11(24-2)7-12-14(19(16)28-18(10)15)8-6-13(25-3)27-20(8)26-12/h4-5,7-8,13,20-21H,6H2,1-3H3/t8-,13+,20-/m0/s1 |
| InChI Key | JOXQRCQSTGKMFA-IBXPANGUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (3S,5R,7S)-15-hydroxy-5,11,18-trimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one |
| (3S,5R,7S)-15-hydroxy-5,11,18-trimethoxy-6,8,20-trioxapentacyclo(10.8.0.02,9.03,7.014,19)icosa-1,9,11,14,16,18-hexaen-13-one |
| RefChem:168951 |
| CHEBI:201299 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.7504 | 75.04% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6883 | 68.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | - | 0.2199 | 21.99% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7624 | 76.24% |
| P-glycoprotein inhibitior | + | 0.7162 | 71.62% |
| P-glycoprotein substrate | - | 0.6879 | 68.79% |
| CYP3A4 substrate | + | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 0.5848 | 58.48% |
| CYP2D6 substrate | - | 0.8207 | 82.07% |
| CYP3A4 inhibition | - | 0.8658 | 86.58% |
| CYP2C9 inhibition | - | 0.9421 | 94.21% |
| CYP2C19 inhibition | - | 0.6450 | 64.50% |
| CYP2D6 inhibition | - | 0.6095 | 60.95% |
| CYP1A2 inhibition | + | 0.6240 | 62.40% |
| CYP2C8 inhibition | + | 0.4886 | 48.86% |
| CYP inhibitory promiscuity | - | 0.7585 | 75.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4083 | 40.83% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.7427 | 74.27% |
| Skin irritation | - | 0.7622 | 76.22% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6367 | 63.67% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6989 | 69.89% |
| Acute Oral Toxicity (c) | II | 0.5708 | 57.08% |
| Estrogen receptor binding | + | 0.8768 | 87.68% |
| Androgen receptor binding | + | 0.7886 | 78.86% |
| Thyroid receptor binding | + | 0.6528 | 65.28% |
| Glucocorticoid receptor binding | + | 0.8645 | 86.45% |
| Aromatase binding | + | 0.6716 | 67.16% |
| PPAR gamma | + | 0.8293 | 82.93% |
| Honey bee toxicity | - | 0.8178 | 81.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| Fish aquatic toxicity | + | 0.8659 | 86.59% |
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 | 97.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.90% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.13% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.18% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.05% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.23% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.11% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.67% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.64% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.52% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.13% | 92.62% |
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 | 101802788 |
| LOTUS | LTS0213914 |
| wikiData | Q77310139 |