Aspertenol C
| Internal ID | bd079915-897d-4b2d-ac83-d48a6d72b58a |
| Taxonomy | Phenylpropanoids and polyketides > Sterigmatocystins |
| IUPAC Name | [(3R,5S,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) | CC(C)(CCCC(C)(C1=C(C=C(C=C1)C(=O)OC2CC3C(O2)OC4=CC(=C5C(=C34)OC6=C(C=CC(=C6C5=O)O)OC)OC)O)O)O |
| SMILES (Isomeric) | C[C@](CCCC(C)(C)O)(C1=C(C=C(C=C1)C(=O)O[C@H]2C[C@H]3[C@@H](O2)OC4=CC(=C5C(=C34)OC6=C(C=CC(=C6C5=O)O)OC)OC)O)O |
| 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-CJHVEAIOSA-N |
| Popularity | 1 reference 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 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8939 | 89.39% |
| Caco-2 | - | 0.8404 | 84.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6236 | 62.36% |
| OATP2B1 inhibitior | + | 0.5664 | 56.64% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.8157 | 81.57% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9306 | 93.06% |
| P-glycoprotein inhibitior | + | 0.7939 | 79.39% |
| P-glycoprotein substrate | + | 0.7048 | 70.48% |
| CYP3A4 substrate | + | 0.6905 | 69.05% |
| CYP2C9 substrate | + | 0.6080 | 60.80% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | - | 0.6689 | 66.89% |
| CYP2C9 inhibition | - | 0.7834 | 78.34% |
| CYP2C19 inhibition | - | 0.8933 | 89.33% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | - | 0.7269 | 72.69% |
| CYP2C8 inhibition | + | 0.8288 | 82.88% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4933 | 49.33% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9155 | 91.55% |
| Skin irritation | - | 0.7370 | 73.70% |
| Skin corrosion | - | 0.9015 | 90.15% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7294 | 72.94% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8875 | 88.75% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8446 | 84.46% |
| Acute Oral Toxicity (c) | I | 0.3922 | 39.22% |
| Estrogen receptor binding | + | 0.8464 | 84.64% |
| Androgen receptor binding | + | 0.8253 | 82.53% |
| Thyroid receptor binding | + | 0.6157 | 61.57% |
| Glucocorticoid receptor binding | + | 0.7972 | 79.72% |
| Aromatase binding | + | 0.6508 | 65.08% |
| PPAR gamma | + | 0.7576 | 75.76% |
| Honey bee toxicity | - | 0.7753 | 77.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9582 | 95.82% |
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!
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| There are no matching plants. |
| PubChem | 139589519 |
| LOTUS | LTS0062898 |
| wikiData | Q105194494 |