CP-225,917
| Internal ID | 27f4bc19-c338-4e33-86ae-f7ca6e5fda93 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 2-[(1S,8R,11R,14S,15S)-11-hydroxy-15-[(E,2R)-2-hydroxy-3-oxooct-6-enyl]-14-[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38O10/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(34)35)16-20-25(28(37)40-27(20)36)26(31(23,39)41-29(30)38)19(18)15-22(33)21(32)13-10-6-4-2/h3-6,14,18-19,22,26,33,39H,7-13,15-17H2,1-2H3,(H,34,35)/b5-3+,6-4+/t18-,19+,22-,26+,30-,31+/m1/s1 |
| InChI Key | PXJMQYXPSSIUGS-LZQVYANHSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C31H38O10 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| CP-225917 |
| RefChem:919119 |
| CP 225917 |
| CP 225,917 |
| 166527-60-2 |
| CHEBI:214816 |
| 2-[(1S,8R,11R,14S,15S)-11-hydroxy-15-[(E,2R)-2-hydroxy-3-oxooct-6-enyl]-14-[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | - | 0.8443 | 84.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8313 | 83.13% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8315 | 83.15% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6342 | 63.42% |
| BSEP inhibitior | + | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | + | 0.7001 | 70.01% |
| P-glycoprotein substrate | + | 0.5772 | 57.72% |
| CYP3A4 substrate | + | 0.6726 | 67.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.7757 | 77.57% |
| CYP2C9 inhibition | - | 0.8227 | 82.27% |
| CYP2C19 inhibition | - | 0.8674 | 86.74% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.7762 | 77.62% |
| CYP2C8 inhibition | + | 0.6240 | 62.40% |
| CYP inhibitory promiscuity | - | 0.9473 | 94.73% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4490 | 44.90% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9273 | 92.73% |
| Skin irritation | + | 0.5656 | 56.56% |
| Skin corrosion | - | 0.8786 | 87.86% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6088 | 60.88% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8447 | 84.47% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8179 | 81.79% |
| Acute Oral Toxicity (c) | III | 0.2696 | 26.96% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | + | 0.7626 | 76.26% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | + | 0.6232 | 62.32% |
| Honey bee toxicity | - | 0.8345 | 83.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9681 | 96.81% |
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 | 98.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.59% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.01% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.35% | 96.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.41% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.00% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.77% | 85.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.35% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.09% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
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 | 102446725 |
| LOTUS | LTS0093260 |
| wikiData | Q105216211 |