Aspercyclide B
| Internal ID | 5575bf4d-1492-4dd5-a290-50e6c1990dac |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (9E,11S,12S)-6,11-dihydroxy-7-(hydroxymethyl)-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O6/c1-3-4-5-6-23-21(27)10-9-17-19(14-25)20(26)11-12-22(17)29-16-8-7-15(2)18(13-16)24(28)30-23/h7-13,21,23,25-27H,3-6,14H2,1-2H3/b10-9+/t21-,23-/m0/s1 |
| InChI Key | UQFUUOPYXCPQFQ-QOWNCMNNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H28O6 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| RefChem:916343 |
| CHEBI:203781 |
| (9E,11S,12S)-6,11-dihydroxy-7-(hydroxymethyl)-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 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9266 | 92.66% |
| Caco-2 | - | 0.6798 | 67.98% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6887 | 68.87% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8228 | 82.28% |
| OATP1B3 inhibitior | + | 0.8591 | 85.91% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9242 | 92.42% |
| P-glycoprotein inhibitior | + | 0.8047 | 80.47% |
| P-glycoprotein substrate | - | 0.5986 | 59.86% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.5203 | 52.03% |
| CYP2C9 inhibition | - | 0.7951 | 79.51% |
| CYP2C19 inhibition | - | 0.6858 | 68.58% |
| CYP2D6 inhibition | - | 0.8680 | 86.80% |
| CYP1A2 inhibition | - | 0.5314 | 53.14% |
| CYP2C8 inhibition | + | 0.5680 | 56.80% |
| CYP inhibitory promiscuity | - | 0.5685 | 56.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6663 | 66.63% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7198 | 71.98% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5128 | 51.28% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5365 | 53.65% |
| skin sensitisation | - | 0.8312 | 83.12% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5635 | 56.35% |
| Acute Oral Toxicity (c) | III | 0.5478 | 54.78% |
| Estrogen receptor binding | + | 0.8395 | 83.95% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.6153 | 61.53% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.6482 | 64.82% |
| PPAR gamma | + | 0.6393 | 63.93% |
| Honey bee toxicity | - | 0.9363 | 93.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5644 | 56.44% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 98.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.90% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.31% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.94% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.57% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.04% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.72% | 96.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.75% | 82.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.05% | 89.63% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.64% | 96.37% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.98% | 93.40% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.65% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.43% | 93.56% |
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 | 139585015 |
| LOTUS | LTS0082865 |
| wikiData | Q77380915 |