Haliangicin C
| Internal ID | b7880339-e5ef-4ef1-a0dc-b9b3484ca240 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | methyl (2E,4E,6Z,8E,10S)-11-[(2S,3S)-3-ethenyl-2-methyloxiran-2-yl]-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate |
| SMILES (Canonical) | CC(CC1(C(O1)C=C)C)C(=CC=C(C)C=C(C(=CC(=O)OC)OC)OC)C |
| SMILES (Isomeric) | C[C@@H](C[C@]1([C@@H](O1)C=C)C)/C(=C/C=C(/C)\C=C(/C(=C\C(=O)OC)/OC)\OC)/C |
| InChI | InChI=1S/C22H32O5/c1-9-20-22(5,27-20)14-17(4)16(3)11-10-15(2)12-18(24-6)19(25-7)13-21(23)26-8/h9-13,17,20H,1,14H2,2-8H3/b15-10-,16-11+,18-12+,19-13+/t17-,20-,22-/m0/s1 |
| InChI Key | XIKGETOZQXNXHV-XPOASIRBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 57.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | + | 0.5950 | 59.50% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5820 | 58.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | + | 0.6728 | 67.28% |
| P-glycoprotein substrate | - | 0.6487 | 64.87% |
| CYP3A4 substrate | + | 0.6154 | 61.54% |
| CYP2C9 substrate | + | 0.5953 | 59.53% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.7551 | 75.51% |
| CYP2C9 inhibition | - | 0.7767 | 77.67% |
| CYP2C19 inhibition | - | 0.5554 | 55.54% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7413 | 74.13% |
| CYP2C8 inhibition | - | 0.6977 | 69.77% |
| CYP inhibitory promiscuity | - | 0.7629 | 76.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6628 | 66.28% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | - | 0.9193 | 91.93% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.6238 | 62.38% |
| Skin corrosion | - | 0.9722 | 97.22% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7117 | 71.17% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | + | 0.6609 | 66.09% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7755 | 77.55% |
| Acute Oral Toxicity (c) | IV | 0.3685 | 36.85% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | - | 0.5576 | 55.76% |
| Thyroid receptor binding | + | 0.8342 | 83.42% |
| Glucocorticoid receptor binding | + | 0.7814 | 78.14% |
| Aromatase binding | + | 0.7820 | 78.20% |
| PPAR gamma | + | 0.6938 | 69.38% |
| Honey bee toxicity | - | 0.6565 | 65.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9041 | 90.41% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.74% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.82% | 83.82% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.24% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.15% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.13% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.16% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.83% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.74% | 92.88% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.37% | 99.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.79% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.07% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.87% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.18% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.92% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.84% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.40% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.78% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.65% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588859 |
| LOTUS | LTS0026304 |
| wikiData | Q105328538 |