Aspercyclide C
| Internal ID | 02b16078-7532-41a4-ac1d-fa27433a1863 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (9E,11S,12S)-4,11-dihydroxy-16-methyl-12-pentyl-2,13-dioxatricyclo[13.3.1.03,8]nonadeca-1(19),3(8),4,6,9,15,17-heptaen-14-one |
| SMILES (Canonical) | CCCCCC1C(C=CC2=C(C(=CC=C2)O)OC3=CC(=C(C=C3)C)C(=O)O1)O |
| SMILES (Isomeric) | CCCCC[C@H]1[C@H](/C=C/C2=C(C(=CC=C2)O)OC3=CC(=C(C=C3)C)C(=O)O1)O |
| InChI | InChI=1S/C23H26O5/c1-3-4-5-9-21-19(24)13-11-16-7-6-8-20(25)22(16)27-17-12-10-15(2)18(14-17)23(26)28-21/h6-8,10-14,19,21,24-25H,3-5,9H2,1-2H3/b13-11+/t19-,21-/m0/s1 |
| InChI Key | FAXYTGRENYUAJU-MMTLXRNNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H26O5 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | - | 0.5917 | 59.17% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6693 | 66.93% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.8079 | 80.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8102 | 81.02% |
| P-glycoprotein inhibitior | + | 0.8247 | 82.47% |
| P-glycoprotein substrate | + | 0.5305 | 53.05% |
| CYP3A4 substrate | + | 0.6183 | 61.83% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.6207 | 62.07% |
| CYP2C9 inhibition | - | 0.7295 | 72.95% |
| CYP2C19 inhibition | - | 0.6028 | 60.28% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | + | 0.6153 | 61.53% |
| CYP2C8 inhibition | + | 0.5752 | 57.52% |
| CYP inhibitory promiscuity | - | 0.5488 | 54.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.6724 | 67.24% |
| Skin corrosion | - | 0.8954 | 89.54% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5338 | 53.38% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5343 | 53.43% |
| skin sensitisation | - | 0.7820 | 78.20% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5862 | 58.62% |
| Acute Oral Toxicity (c) | III | 0.5494 | 54.94% |
| Estrogen receptor binding | + | 0.7291 | 72.91% |
| Androgen receptor binding | + | 0.7273 | 72.73% |
| Thyroid receptor binding | + | 0.6690 | 66.90% |
| Glucocorticoid receptor binding | + | 0.6383 | 63.83% |
| Aromatase binding | - | 0.5054 | 50.54% |
| PPAR gamma | + | 0.5800 | 58.00% |
| Honey bee toxicity | - | 0.9358 | 93.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5744 | 57.44% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.51% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.67% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.30% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.35% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.80% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.48% | 93.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.84% | 89.63% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 87.29% | 97.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.18% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.13% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.06% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.58% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.22% | 90.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.81% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.31% | 96.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.28% | 96.37% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.17% | 93.40% |
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 | 139584170 |
| LOTUS | LTS0120279 |
| wikiData | Q77280472 |