Physodic acid
| Internal ID | 0317a2a0-0169-4a75-9b73-8f954ff3e365 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCCCC)O)O)C(=O)O |
| SMILES (Isomeric) | CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCCCC)O)O)C(=O)O |
| InChI | InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31) |
| InChI Key | KVTYWHGIZSCFLG-UHFFFAOYSA-N |
| Popularity | 35 references in papers |
| Molecular Formula | C26H30O8 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| Physodalin |
| 84-24-2 |
| NSC-685589 |
| X901BNT6BF |
| 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| CHEMBL171637 |
| NSC5916 |
| NSC-5916 |
| NSC685589 |
| 3,8-Dihydroxy-11-oxo-1-(2-oxo-heptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8204 | 82.04% |
| Caco-2 | - | 0.7048 | 70.48% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6866 | 68.66% |
| OATP2B1 inhibitior | - | 0.7087 | 70.87% |
| OATP1B1 inhibitior | - | 0.3446 | 34.46% |
| OATP1B3 inhibitior | - | 0.2684 | 26.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.7076 | 70.76% |
| P-glycoprotein inhibitior | + | 0.5931 | 59.31% |
| P-glycoprotein substrate | - | 0.7216 | 72.16% |
| CYP3A4 substrate | + | 0.5914 | 59.14% |
| CYP2C9 substrate | + | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8756 | 87.56% |
| CYP3A4 inhibition | - | 0.5980 | 59.80% |
| CYP2C9 inhibition | - | 0.8145 | 81.45% |
| CYP2C19 inhibition | - | 0.7214 | 72.14% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | - | 0.6012 | 60.12% |
| CYP2C8 inhibition | + | 0.8161 | 81.61% |
| CYP inhibitory promiscuity | - | 0.8434 | 84.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7183 | 71.83% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.5555 | 55.55% |
| Skin irritation | - | 0.7089 | 70.89% |
| Skin corrosion | - | 0.8881 | 88.81% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6929 | 69.29% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8543 | 85.43% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4947 | 49.47% |
| Acute Oral Toxicity (c) | II | 0.3625 | 36.25% |
| Estrogen receptor binding | + | 0.7095 | 70.95% |
| Androgen receptor binding | + | 0.7204 | 72.04% |
| Thyroid receptor binding | - | 0.6164 | 61.64% |
| Glucocorticoid receptor binding | + | 0.6863 | 68.63% |
| Aromatase binding | + | 0.5221 | 52.21% |
| PPAR gamma | + | 0.6717 | 67.17% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5658 | O14684 | Prostaglandin E synthase |
430 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.83% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.61% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.44% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.19% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.55% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.87% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.10% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.42% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.11% | 93.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.86% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.56% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.76% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.37% | 82.38% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.99% | 96.37% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.65% | 96.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.52% | 94.80% |
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 | 65751 |
| LOTUS | LTS0230318 |
| wikiData | Q27293701 |