Striatoid E
| Internal ID | cabeb937-730e-4520-85c9-28a0d179b929 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4R,8S,9R,12R,13S,15S,18R,19S,20R,21R,22R)-8,18,19,20-tetrahydroxy-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-dien-22-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C2C3CC=C4C5C(C3(CCC2(C(C1)O)C)C)OC6C5(C(C(C4OC(=O)C)(CO6)O)O)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2([C@H](C1)O)C)C)O[C@H]6[C@@]5([C@H]([C@@]([C@@H]4OC(=O)C)(CO6)O)O)O |
| InChI | InChI=1S/C27H38O8/c1-12(2)15-10-17(29)25(5)9-8-24(4)16(18(15)25)7-6-14-19-21(24)35-23-27(19,32)22(30)26(31,11-33-23)20(14)34-13(3)28/h6,12,16-17,19-23,29-32H,7-11H2,1-5H3/t16-,17+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 |
| InChI Key | NWQFLEJNKAILDU-UEXWUNLFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H38O8 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| [(4R,8S,9R,12R,13S,15S,18R,19S,20R,21R,22R)-8,18,19,20-tetrahydroxy-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-dien-22-yl] acetate |
| ((4R,8S,9R,12R,13S,15S,18R,19S,20R,21R,22R)-8,18,19,20-tetrahydroxy-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo(16.3.1.04,12.05,9.013,21.015,20)docosa-1,5-dien-22-yl) acetate |
| RefChem:186017 |
| CHEMBL3577357 |
| CHEBI:221011 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9349 | 93.49% |
| Caco-2 | - | 0.7616 | 76.16% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8358 | 83.58% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7842 | 78.42% |
| P-glycoprotein inhibitior | - | 0.5556 | 55.56% |
| P-glycoprotein substrate | + | 0.5182 | 51.82% |
| CYP3A4 substrate | + | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.9110 | 91.10% |
| CYP2C9 inhibition | - | 0.7753 | 77.53% |
| CYP2C19 inhibition | - | 0.8946 | 89.46% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.8581 | 85.81% |
| CYP2C8 inhibition | + | 0.4561 | 45.61% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5398 | 53.98% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3781 | 37.81% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | - | 0.8703 | 87.03% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6001 | 60.01% |
| Acute Oral Toxicity (c) | III | 0.5617 | 56.17% |
| Estrogen receptor binding | + | 0.6990 | 69.90% |
| Androgen receptor binding | + | 0.7048 | 70.48% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6712 | 67.12% |
| Aromatase binding | + | 0.6934 | 69.34% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.6481 | 64.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5605 | 56.05% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 98.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.62% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.45% | 95.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.27% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 85.55% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.18% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.93% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.24% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.23% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.86% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
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 | 122177654 |
| LOTUS | LTS0187376 |
| wikiData | Q77569746 |