Asperophiobolin B
| Internal ID | 3073637e-2165-4442-abc2-994f4d97b288 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3R,6R,9E,13S,15R,16R)-13,15-dihydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-azatetracyclo[8.5.1.03,7.013,16]hexadeca-7,9-dien-11-one |
| SMILES (Canonical) | CC(C=CC=C(C)C)C1CCC2(C1=CC=C3C4C(C2)C(CC4(NC3=O)O)(C)O)C |
| SMILES (Isomeric) | C[C@@H](/C=C\C=C(C)C)[C@H]1CC[C@]2(C1=C/C=C/3\[C@H]4[C@H](C2)[C@](C[C@]4(NC3=O)O)(C)O)C |
| InChI | InChI=1S/C25H35NO3/c1-15(2)7-6-8-16(3)17-11-12-23(4)13-20-21-18(9-10-19(17)23)22(27)26-25(21,29)14-24(20,5)28/h6-10,16-17,20-21,28-29H,11-14H2,1-5H3,(H,26,27)/b8-6-,18-9+,19-10?/t16-,17+,20-,21-,23+,24+,25-/m0/s1 |
| InChI Key | XLWSRBGCDBHJIY-OAAWIFEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H35NO3 |
| Molecular Weight | 397.50 g/mol |
| Exact Mass | 397.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.5057 | 50.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5989 | 59.89% |
| P-glycoprotein inhibitior | - | 0.5763 | 57.63% |
| P-glycoprotein substrate | + | 0.5936 | 59.36% |
| CYP3A4 substrate | + | 0.6844 | 68.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9014 | 90.14% |
| CYP3A4 inhibition | - | 0.9727 | 97.27% |
| CYP2C9 inhibition | - | 0.7338 | 73.38% |
| CYP2C19 inhibition | - | 0.7387 | 73.87% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.7450 | 74.50% |
| CYP2C8 inhibition | - | 0.7516 | 75.16% |
| CYP inhibitory promiscuity | - | 0.7336 | 73.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5307 | 53.07% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9784 | 97.84% |
| Skin irritation | - | 0.7295 | 72.95% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.5207 | 52.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8122 | 81.22% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5857 | 58.57% |
| skin sensitisation | - | 0.8240 | 82.40% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6119 | 61.19% |
| Acute Oral Toxicity (c) | III | 0.5201 | 52.01% |
| Estrogen receptor binding | + | 0.8653 | 86.53% |
| Androgen receptor binding | + | 0.6739 | 67.39% |
| Thyroid receptor binding | + | 0.8142 | 81.42% |
| Glucocorticoid receptor binding | + | 0.7518 | 75.18% |
| Aromatase binding | + | 0.7327 | 73.27% |
| PPAR gamma | + | 0.7027 | 70.27% |
| Honey bee toxicity | - | 0.7227 | 72.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7297 | 72.97% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.84% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.18% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.52% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.34% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.35% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.25% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.86% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.82% | 91.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.59% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.43% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.16% | 93.04% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.08% | 95.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.69% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.46% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.14% | 89.34% |
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 | 145721172 |
| LOTUS | LTS0104396 |
| wikiData | Q105330463 |