Zizhine H
| Internal ID | e003b935-3709-4b78-b469-396a24af9603 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(2E,6E)-9-[2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-5-hydroxy-6-(hydroxymethyl)-2-methylnona-2,6-dienyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(=CCC(C(=CCCC1=CC(OC1=O)C2=C(C=CC(=C2)O)O)CO)O)COC(=O)C=CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | C/C(=C\CC(/C(=C/CCC1=CC(OC1=O)C2=C(C=CC(=C2)O)O)/CO)O)/COC(=O)/C=C/C3=CC=C(C=C3)O |
| InChI | InChI=1S/C30H32O9/c1-19(18-38-29(36)14-8-20-6-9-23(32)10-7-20)5-12-26(34)22(17-31)4-2-3-21-15-28(39-30(21)37)25-16-24(33)11-13-27(25)35/h4-11,13-16,26,28,31-35H,2-3,12,17-18H2,1H3/b14-8+,19-5+,22-4+ |
| InChI Key | IARBPCVKFHFTFR-HPMDFBONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O9 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | - | 0.8926 | 89.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8849 | 88.49% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | + | 0.7821 | 78.21% |
| P-glycoprotein substrate | + | 0.5765 | 57.65% |
| CYP3A4 substrate | + | 0.6644 | 66.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.6285 | 62.85% |
| CYP2C9 inhibition | - | 0.7730 | 77.30% |
| CYP2C19 inhibition | - | 0.6798 | 67.98% |
| CYP2D6 inhibition | - | 0.8597 | 85.97% |
| CYP1A2 inhibition | + | 0.5349 | 53.49% |
| CYP2C8 inhibition | + | 0.7493 | 74.93% |
| CYP inhibitory promiscuity | + | 0.5322 | 53.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6854 | 68.54% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8118 | 81.18% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7696 | 76.96% |
| Acute Oral Toxicity (c) | III | 0.4445 | 44.45% |
| Estrogen receptor binding | + | 0.8022 | 80.22% |
| Androgen receptor binding | + | 0.8154 | 81.54% |
| Thyroid receptor binding | + | 0.5685 | 56.85% |
| Glucocorticoid receptor binding | + | 0.6992 | 69.92% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6836 | 68.36% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.46% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.12% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.20% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.98% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.51% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.49% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.19% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.03% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.94% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.95% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.65% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.98% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.94% | 89.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.69% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.47% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.32% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 82.07% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.43% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.43% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.29% | 93.56% |
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 | 146683374 |
| LOTUS | LTS0220019 |
| wikiData | Q105036252 |