CID 162953683
| Internal ID | 9a102a43-311a-42de-bab8-f931cb3eb06b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H48O6/c1-24(15-16-31-34(3,4)20-26(38)22-36(31,7)41)13-11-9-10-12-14-25(2)17-28-18-29(33(40)42-28)30-19-32-35(5,6)21-27(39)23-37(32,8)43-30/h9-15,17-19,26-27,30,38-39,41H,20-23H2,1-8H3/b11-9+,12-10+,24-13+,25-14+,28-17-/t16?,26-,27-,30+,36+,37+/m0/s1 |
| InChI Key | RWIFCBRKLSVYBB-WOJOZQAVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H48O6 |
| Molecular Weight | 588.80 g/mol |
| Exact Mass | 588.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.8248 | 82.48% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6947 | 69.47% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.8159 | 81.59% |
| P-glycoprotein substrate | + | 0.5463 | 54.63% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.7212 | 72.12% |
| CYP2C9 inhibition | - | 0.7965 | 79.65% |
| CYP2C19 inhibition | - | 0.8533 | 85.33% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8893 | 88.93% |
| CYP2C8 inhibition | + | 0.5534 | 55.34% |
| CYP inhibitory promiscuity | - | 0.6446 | 64.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4889 | 48.89% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.5618 | 56.18% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7902 | 79.02% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7514 | 75.14% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6859 | 68.59% |
| Acute Oral Toxicity (c) | I | 0.6050 | 60.50% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.7122 | 71.22% |
| Thyroid receptor binding | + | 0.6802 | 68.02% |
| Glucocorticoid receptor binding | + | 0.7641 | 76.41% |
| Aromatase binding | + | 0.6600 | 66.00% |
| PPAR gamma | + | 0.7589 | 75.89% |
| Honey bee toxicity | - | 0.7147 | 71.47% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 | 98.61% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.88% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.99% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.60% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.64% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.20% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.38% | 98.03% |
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 | 162953683 |
| LOTUS | LTS0127259 |
| wikiData | Q105246517 |