(+)-gancochlearol C
| Internal ID | 40a40c56-c9fc-4efc-9482-8b758f9fc781 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5S)-5-(2,5-dihydroxyphenyl)-5-[5-(2,5-dihydroxyphenyl)-3-(4,8-dimethylnona-3,7-dienyl)furan-2-yl]-3-(4,8-dimethylnona-3,7-dienyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H50O7/c1-27(2)11-7-13-29(5)15-9-17-31-23-39(35-24-33(43)19-21-37(35)45)48-40(31)42(36-25-34(44)20-22-38(36)46)26-32(41(47)49-42)18-10-16-30(6)14-8-12-28(3)4/h11-12,15-16,19-26,43-46H,7-10,13-14,17-18H2,1-6H3/t42-/m0/s1 |
| InChI Key | OPLJGFXQJUOYGT-WBCKFURZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H50O7 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 10.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8258 | 82.58% |
| OATP2B1 inhibitior | + | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.8208 | 82.08% |
| OATP1B3 inhibitior | + | 0.8421 | 84.21% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.8516 | 85.16% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6604 | 66.04% |
| CYP2C9 substrate | - | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | + | 0.5341 | 53.41% |
| CYP2C9 inhibition | + | 0.5704 | 57.04% |
| CYP2C19 inhibition | + | 0.5243 | 52.43% |
| CYP2D6 inhibition | - | 0.8723 | 87.23% |
| CYP1A2 inhibition | - | 0.5708 | 57.08% |
| CYP2C8 inhibition | + | 0.6463 | 64.63% |
| CYP inhibitory promiscuity | + | 0.6695 | 66.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8639 | 86.39% |
| Carcinogenicity (trinary) | Non-required | 0.4684 | 46.84% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8899 | 88.99% |
| Skin irritation | - | 0.7236 | 72.36% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8410 | 84.10% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7874 | 78.74% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5400 | 54.00% |
| Acute Oral Toxicity (c) | III | 0.3768 | 37.68% |
| Estrogen receptor binding | + | 0.8206 | 82.06% |
| Androgen receptor binding | + | 0.8054 | 80.54% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | + | 0.7969 | 79.69% |
| Aromatase binding | + | 0.6147 | 61.47% |
| PPAR gamma | + | 0.7396 | 73.96% |
| Honey bee toxicity | - | 0.7482 | 74.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 99.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.92% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.20% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.78% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.22% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.13% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.27% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.67% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.77% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.40% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.33% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.64% | 99.17% |
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 | 146684172 |
| LOTUS | LTS0163344 |
| wikiData | Q105196425 |