Aspertenol B
| Internal ID | 2deebd5d-00b2-40be-958f-1ae3480dc54b |
| Taxonomy | Phenylpropanoids and polyketides > Sterigmatocystins |
| IUPAC Name | [(3R,5R,7R)-15-hydroxy-11,18-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-5-yl] 4-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H36O12/c1-33(2,39)11-6-12-34(3,40)18-8-7-16(13-20(18)36)31(38)44-24-14-17-25-23(43-32(17)45-24)15-22(42-5)27-28(37)26-19(35)9-10-21(41-4)29(26)46-30(25)27/h7-10,13,15,17,24,32,35-36,39-40H,6,11-12,14H2,1-5H3/t17-,24+,32-,34+/m1/s1 |
| InChI Key | OMTAWALVOBKTKI-RPSBAGQLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H36O12 |
| Molecular Weight | 636.60 g/mol |
| Exact Mass | 636.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 5.30 |
| [(3R,5R,7R)-15-hydroxy-11,18-dimethoxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-5-yl] 4-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoate |
| ((3R,5R,7R)-15-hydroxy-11,18-dimethoxy-13-oxo-6,8,20-trioxapentacyclo(10.8.0.02,9.03,7.014,19)icosa-1,9,11,14,16,18-hexaen-5-yl) 4-((2S)-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoate |
| RefChem:115073 |
| CHEBI:226698 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 96.45% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.72% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.07% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.70% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 92.19% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.05% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.73% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.72% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.47% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.39% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.79% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.55% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.34% | 86.92% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.91% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.23% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.34% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.44% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.70% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.67% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.48% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.63% | 89.62% |
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 | 139589518 |
| LOTUS | LTS0103423 |
| wikiData | Q105194495 |