Zizhine L
| Internal ID | e40001ae-24b2-4f5b-bd5b-d68e044da4df |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E,2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6-(hydroxymethyl)-11-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-10-methylundec-9-enoic acid |
| SMILES (Canonical) | CC(=CCCC(CCCC(=CC(=O)C1=C(C=CC(=C1)O)O)C(=O)O)CO)COC(=O)C=CC2=CC=C(C=C2)O |
| SMILES (Isomeric) | C/C(=C\CCC(CCC/C(=C/C(=O)C1=C(C=CC(=C1)O)O)/C(=O)O)CO)/COC(=O)/C=C/C2=CC=C(C=C2)O |
| InChI | InChI=1S/C30H34O9/c1-20(19-39-29(36)15-10-21-8-11-24(32)12-9-21)4-2-5-22(18-31)6-3-7-23(30(37)38)16-28(35)26-17-25(33)13-14-27(26)34/h4,8-17,22,31-34H,2-3,5-7,18-19H2,1H3,(H,37,38)/b15-10+,20-4+,23-16- |
| InChI Key | WBYKXERGVQRZFU-HZSXCJRCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H34O9 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | - | 0.8959 | 89.59% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.9436 | 94.36% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.8979 | 89.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9834 | 98.34% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.5381 | 53.81% |
| CYP3A4 substrate | + | 0.6293 | 62.93% |
| CYP2C9 substrate | - | 0.7714 | 77.14% |
| CYP2D6 substrate | - | 0.8961 | 89.61% |
| CYP3A4 inhibition | - | 0.5753 | 57.53% |
| CYP2C9 inhibition | - | 0.6209 | 62.09% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7536 | 75.36% |
| CYP1A2 inhibition | + | 0.7867 | 78.67% |
| CYP2C8 inhibition | + | 0.6699 | 66.99% |
| CYP inhibitory promiscuity | - | 0.6113 | 61.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8150 | 81.50% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9660 | 96.60% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7221 | 72.21% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6530 | 65.30% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7964 | 79.64% |
| Acute Oral Toxicity (c) | III | 0.5452 | 54.52% |
| Estrogen receptor binding | + | 0.8175 | 81.75% |
| Androgen receptor binding | + | 0.9162 | 91.62% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | + | 0.6790 | 67.90% |
| Aromatase binding | + | 0.5511 | 55.11% |
| PPAR gamma | + | 0.6916 | 69.16% |
| Honey bee toxicity | - | 0.8171 | 81.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 | 98.73% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.45% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.56% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.30% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.38% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.28% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.78% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.42% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.92% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 86.87% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.42% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.90% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.82% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.70% | 99.15% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.87% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.66% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.58% | 93.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.06% | 92.51% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.45% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.29% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.06% | 89.62% |
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 | 146683378 |
| LOTUS | LTS0101937 |
| wikiData | Q105301163 |