4,6-secoangustilobinal A
| Internal ID | 3f0d624c-3d7e-4ffb-bfa0-0c0a14770558 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | methyl (3S,3aR,7aS)-7a-ethenyl-3-(3-formyl-1H-indol-2-yl)-2,3a,4,5,6,7-hexahydrofuro[2,3-c]pyridine-3-carboxylate |
| SMILES (Canonical) | COC(=O)C1(COC2(C1CCNC2)C=C)C3=C(C4=CC=CC=C4N3)C=O |
| SMILES (Isomeric) | COC(=O)[C@]1(CO[C@]2([C@@H]1CCNC2)C=C)C3=C(C4=CC=CC=C4N3)C=O |
| InChI | InChI=1S/C20H22N2O4/c1-3-19-11-21-9-8-16(19)20(12-26-19,18(24)25-2)17-14(10-23)13-6-4-5-7-15(13)22-17/h3-7,10,16,21-22H,1,8-9,11-12H2,2H3/t16-,19+,20-/m0/s1 |
| InChI Key | NYHDCCXVPFWHFN-DBVUQKKJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22N2O4 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 80.40 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:70503 |
| Q27138837 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9606 | 96.06% |
| Caco-2 | - | 0.7132 | 71.32% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7323 | 73.23% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8581 | 85.81% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6767 | 67.67% |
| P-glycoprotein inhibitior | - | 0.6027 | 60.27% |
| P-glycoprotein substrate | - | 0.5287 | 52.87% |
| CYP3A4 substrate | + | 0.6555 | 65.55% |
| CYP2C9 substrate | - | 0.5675 | 56.75% |
| CYP2D6 substrate | - | 0.7941 | 79.41% |
| CYP3A4 inhibition | + | 0.6765 | 67.65% |
| CYP2C9 inhibition | - | 0.6840 | 68.40% |
| CYP2C19 inhibition | - | 0.6036 | 60.36% |
| CYP2D6 inhibition | - | 0.8510 | 85.10% |
| CYP1A2 inhibition | - | 0.6517 | 65.17% |
| CYP2C8 inhibition | + | 0.6316 | 63.16% |
| CYP inhibitory promiscuity | - | 0.5616 | 56.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5916 | 59.16% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9750 | 97.50% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4426 | 44.26% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8359 | 83.59% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6152 | 61.52% |
| Acute Oral Toxicity (c) | III | 0.5529 | 55.29% |
| Estrogen receptor binding | + | 0.8142 | 81.42% |
| Androgen receptor binding | + | 0.7065 | 70.65% |
| Thyroid receptor binding | + | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | + | 0.7048 | 70.48% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.7396 | 73.96% |
| Honey bee toxicity | - | 0.7698 | 76.98% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8298 | 82.98% |
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 | 98.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.11% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.36% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 89.41% | 97.50% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.58% | 98.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.30% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.98% | 91.19% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.65% | 89.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.64% | 98.59% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.41% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.82% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.63% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.22% | 96.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.57% | 89.44% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.10% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.06% | 97.14% |
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