Phomopsidone A
| Internal ID | 71bd22f6-2bdd-477b-9727-c5f77ea62fc8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 20-hydroxy-9,14-dimethyl-2,6,12,17-tetraoxapentacyclo[11.7.0.03,10.04,7.015,19]icosa-1(13),3(10),4(7),8,14,19-hexaene-11,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12O7/c1-6-3-10-9(5-22-10)15-11(6)18(21)25-14-7(2)8-4-23-17(20)12(8)13(19)16(14)24-15/h3,19H,4-5H2,1-2H3 |
| InChI Key | HIBCVFMAAXAQGB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H12O7 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 20-hydroxy-9,14-dimethyl-2,6,12,17-tetraoxapentacyclo[11.7.0.03,10.04,7.015,19]icosa-1(13),3(10),4(7),8,14,19-hexaene-11,18-dione |
| 20-hydroxy-9,14-dimethyl-2,6,12,17-tetraoxapentacyclo(11.7.0.03,10.04,7.015,19)icosa-1(13),3(10),4(7),8,14,19-hexaene-11,18-dione |
| RefChem:173387 |
| CHEMBL4439189 |
| CHEBI:220029 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | + | 0.5708 | 57.08% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6501 | 65.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.8747 | 87.47% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6579 | 65.79% |
| P-glycoprotein inhibitior | - | 0.7718 | 77.18% |
| P-glycoprotein substrate | - | 0.9077 | 90.77% |
| CYP3A4 substrate | + | 0.5144 | 51.44% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.8229 | 82.29% |
| CYP2C9 inhibition | + | 0.6217 | 62.17% |
| CYP2C19 inhibition | + | 0.5102 | 51.02% |
| CYP2D6 inhibition | - | 0.8494 | 84.94% |
| CYP1A2 inhibition | - | 0.6617 | 66.17% |
| CYP2C8 inhibition | - | 0.6980 | 69.80% |
| CYP inhibitory promiscuity | - | 0.8128 | 81.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4708 | 47.08% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | + | 0.7825 | 78.25% |
| Skin irritation | - | 0.7279 | 72.79% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7144 | 71.44% |
| Micronuclear | + | 0.5674 | 56.74% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7399 | 73.99% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6019 | 60.19% |
| Acute Oral Toxicity (c) | II | 0.4166 | 41.66% |
| Estrogen receptor binding | + | 0.7855 | 78.55% |
| Androgen receptor binding | + | 0.5964 | 59.64% |
| Thyroid receptor binding | - | 0.7086 | 70.86% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | + | 0.6112 | 61.12% |
| PPAR gamma | + | 0.6447 | 64.47% |
| Honey bee toxicity | - | 0.9164 | 91.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 98.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.84% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.30% | 94.73% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 90.15% | 98.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.75% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.08% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.78% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.08% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.44% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586323 |
| LOTUS | LTS0005430 |
| wikiData | Q77504042 |