5,6-Dimethoxydihydrosterigmatocystin
| Internal ID | 17578f1f-83f9-4629-8b88-ccbf729eacf4 |
| Taxonomy | Phenylpropanoids and polyketides > Sterigmatocystins |
| IUPAC Name | 15-hydroxy-11,17,18-trimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14(19),15,17-hexaen-13-one |
| SMILES (Canonical) | COC1=C(C2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5CCOC5O4)OC)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5CCOC5O4)OC)OC |
| InChI | InChI=1S/C20H18O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h6-8,20-21H,4-5H2,1-3H3 |
| InChI Key | UXANCUHUYCACQV-UHFFFAOYSA-N |
| Popularity | 0 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 | 3.00 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| G6TXX2R2UY |
| 74494-65-8 |
| 7H-Furo(3',2':4,5)furo(2,3-c)xanthen-7-one, 1,2,3a,12c-tetrahydro-8-hydroxy-6,10,11-trimethoxy-, (3aR-cis)- |
| CCRIS 3228 |
| BRN 1631902 |
| UNII-G6TXX2R2UY |
| DTXSID10995993 |
| 8-Hydroxy-6,10,11-trimethoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9600 | 96.00% |
| Caco-2 | + | 0.6297 | 62.97% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8459 | 84.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9103 | 91.03% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7950 | 79.50% |
| P-glycoprotein inhibitior | + | 0.7234 | 72.34% |
| P-glycoprotein substrate | - | 0.6870 | 68.70% |
| CYP3A4 substrate | + | 0.6262 | 62.62% |
| CYP2C9 substrate | - | 0.5729 | 57.29% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.7667 | 76.67% |
| CYP2C9 inhibition | - | 0.6369 | 63.69% |
| CYP2C19 inhibition | - | 0.5103 | 51.03% |
| CYP2D6 inhibition | - | 0.7699 | 76.99% |
| CYP1A2 inhibition | + | 0.5840 | 58.40% |
| CYP2C8 inhibition | + | 0.5657 | 56.57% |
| CYP inhibitory promiscuity | - | 0.6785 | 67.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4971 | 49.71% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.7497 | 74.97% |
| Skin irritation | - | 0.8355 | 83.55% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5992 | 59.92% |
| Micronuclear | - | 0.5167 | 51.67% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8167 | 81.67% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8052 | 80.52% |
| Acute Oral Toxicity (c) | III | 0.4544 | 45.44% |
| Estrogen receptor binding | + | 0.8580 | 85.80% |
| Androgen receptor binding | + | 0.6738 | 67.38% |
| Thyroid receptor binding | + | 0.5894 | 58.94% |
| Glucocorticoid receptor binding | + | 0.8206 | 82.06% |
| Aromatase binding | + | 0.7733 | 77.33% |
| PPAR gamma | + | 0.8266 | 82.66% |
| Honey bee toxicity | - | 0.8234 | 82.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.7521 | 75.21% |
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 | 98.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.99% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.81% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.82% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.90% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.30% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.91% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.75% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.07% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.84% | 82.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.14% | 90.00% |
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 | 5488181 |
| LOTUS | LTS0239150 |
| wikiData | Q82987633 |