Asperchalasine F
| Internal ID | e9336225-5dc1-4153-a4bb-6bec2a78ad26 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,2S,4S,7S,8R,9S,12S,13E,17R,19S,20R)-17,22,23,24-tetrahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaene-3,5,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H41NO8/c1-12(2)9-18-24-15(5)14(4)11-17-10-13(3)7-8-19(35)26(37)22-23(31(40)33(17,24)32(41)34-18)29-20-16(6)25(36)28(39)27(38)21(20)30(22)42-29/h10-12,15,17-19,22-24,29-30,35-36,38-39H,7-9H2,1-6H3,(H,34,41)/b13-10+/t15-,17+,18+,19-,22-,23+,24+,29-,30+,33+/m1/s1 |
| InChI Key | KQRAUHDTXGNMBP-XGBDJWMISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H41NO8 |
| Molecular Weight | 579.70 g/mol |
| Exact Mass | 579.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| Asperchalasine F |
| BDBM50509378 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.8190 | 81.90% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5207 | 52.07% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.6140 | 61.40% |
| P-glycoprotein inhibitior | - | 0.4693 | 46.93% |
| P-glycoprotein substrate | + | 0.6999 | 69.99% |
| CYP3A4 substrate | + | 0.6616 | 66.16% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8037 | 80.37% |
| CYP3A4 inhibition | - | 0.7709 | 77.09% |
| CYP2C9 inhibition | - | 0.7004 | 70.04% |
| CYP2C19 inhibition | - | 0.7564 | 75.64% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | - | 0.7026 | 70.26% |
| CYP2C8 inhibition | + | 0.4732 | 47.32% |
| CYP inhibitory promiscuity | - | 0.6513 | 65.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4841 | 48.41% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | - | 0.7510 | 75.10% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.5202 | 52.02% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6184 | 61.84% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8478 | 84.78% |
| Acute Oral Toxicity (c) | III | 0.5361 | 53.61% |
| Estrogen receptor binding | + | 0.7840 | 78.40% |
| Androgen receptor binding | + | 0.7557 | 75.57% |
| Thyroid receptor binding | + | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | + | 0.7667 | 76.67% |
| Aromatase binding | + | 0.6869 | 68.69% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.8001 | 80.01% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9219 | 92.19% |
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 | 98.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.34% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.19% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.52% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.43% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.91% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.59% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.49% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.27% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.66% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.51% | 85.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.63% | 93.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.00% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.35% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.01% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.82% | 90.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.67% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721290 |
| LOTUS | LTS0083829 |
| wikiData | Q105144730 |