CID 139586671
| Internal ID | 9fe81067-1d64-4369-a8fd-1ba57f4b8109 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-[(2R,5S,6S)-6-[(2E,4E,6S)-1-hydroxy-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O7/c1-15(13-25(5)24(32-25)17(3)23(30-6)18(4)27)8-7-9-19(14-26)22-16(2)10-11-20(31-22)12-21(28)29/h7-9,15-18,20,22-24,26-27H,10-14H2,1-6H3,(H,28,29)/b8-7+,19-9+/t15-,16+,17-,18-,20-,22+,23-,24-,25-/m1/s1 |
| InChI Key | RTVDEACIRKOYGE-IJSUSIQISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H42O7 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7765 | 77.65% |
| Caco-2 | - | 0.6694 | 66.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8041 | 80.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.4697 | 46.97% |
| P-glycoprotein inhibitior | - | 0.5205 | 52.05% |
| P-glycoprotein substrate | - | 0.5216 | 52.16% |
| CYP3A4 substrate | + | 0.6570 | 65.70% |
| CYP2C9 substrate | - | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.7978 | 79.78% |
| CYP2C9 inhibition | - | 0.8186 | 81.86% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.7780 | 77.80% |
| CYP2C8 inhibition | + | 0.5667 | 56.67% |
| CYP inhibitory promiscuity | - | 0.9083 | 90.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6614 | 66.14% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9638 | 96.38% |
| Skin irritation | - | 0.6713 | 67.13% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.7279 | 72.79% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4410 | 44.10% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5459 | 54.59% |
| skin sensitisation | - | 0.7917 | 79.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5145 | 51.45% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6438 | 64.38% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | + | 0.6038 | 60.38% |
| Androgen receptor binding | + | 0.6179 | 61.79% |
| Thyroid receptor binding | + | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | + | 0.6678 | 66.78% |
| Aromatase binding | - | 0.5376 | 53.76% |
| PPAR gamma | - | 0.5544 | 55.44% |
| Honey bee toxicity | - | 0.7787 | 77.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7545 | 75.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.89% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.30% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.10% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.34% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.06% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.79% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.39% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.37% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.19% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.78% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.64% | 96.61% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.13% | 89.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.58% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.41% | 96.77% |
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 | 139586671 |
| LOTUS | LTS0153453 |
| wikiData | Q77511811 |