Parmosidone D
| Internal ID | bc887188-aa04-48b2-840b-83fc9640e879 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 1-[(4,6-dihydroxy-3-methoxycarbonyl-2-methylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)C(=O)O)O)CC4=C(C(=C(C=C4O)O)C(=O)OC)C)C=O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)C(=O)O)O)CC4=C(C(=C(C=C4O)O)C(=O)OC)C)C=O)O |
| InChI | InChI=1S/C27H22O12/c1-9-5-15(29)14(8-28)23-18(9)27(36)39-22-11(3)20(25(33)34)21(32)13(24(22)38-23)6-12-10(2)19(26(35)37-4)17(31)7-16(12)30/h5,7-8,29-32H,6H2,1-4H3,(H,33,34) |
| InChI Key | UBBQXDJYJHMQIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O12 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 1-((4,6-dihydroxy-3-methoxycarbonyl-2-methylphenyl)methyl)-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo(b)(1,4)benzodioxepine-3-carboxylic acid |
| 1-[(4,6-dihydroxy-3-methoxycarbonyl-2-methylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid |
| RefChem:170098 |
| CHEBI:199952 |
| 1-[(4,6-dihydroxy-3-methoxycarbonyl-2-methylphenyl)methyl]-10-ormyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | - | 0.6397 | 63.97% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.4479 | 44.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.5092 | 50.92% |
| OATP1B3 inhibitior | - | 0.4933 | 49.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6268 | 62.68% |
| P-glycoprotein inhibitior | + | 0.6042 | 60.42% |
| P-glycoprotein substrate | - | 0.7076 | 70.76% |
| CYP3A4 substrate | + | 0.5993 | 59.93% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8831 | 88.31% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.8852 | 88.52% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.8563 | 85.63% |
| CYP2C8 inhibition | + | 0.8270 | 82.70% |
| CYP inhibitory promiscuity | - | 0.8274 | 82.74% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6504 | 65.04% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.7299 | 72.99% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | + | 0.5540 | 55.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7104 | 71.04% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8966 | 89.66% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5589 | 55.89% |
| Acute Oral Toxicity (c) | II | 0.4429 | 44.29% |
| Estrogen receptor binding | + | 0.8956 | 89.56% |
| Androgen receptor binding | + | 0.5985 | 59.85% |
| Thyroid receptor binding | - | 0.4870 | 48.70% |
| Glucocorticoid receptor binding | + | 0.8164 | 81.64% |
| Aromatase binding | + | 0.6669 | 66.69% |
| PPAR gamma | + | 0.6419 | 64.19% |
| Honey bee toxicity | - | 0.8633 | 86.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.10% | 95.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.91% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.32% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.81% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.37% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.43% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.68% | 99.15% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.25% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.40% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.24% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.51% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.43% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.13% | 91.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.27% | 97.21% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.25% | 80.00% |
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compound!
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| PubChem | 132553225 |
| LOTUS | LTS0022358 |
| wikiData | Q75068603 |