Okaramine R
| Internal ID | fe4d3ec4-1162-468b-af17-51dbd77f5946 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (2Z,6S,9Z)-6-[[3-hydroxy-1-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-11,11-dimethyl-5,8,13-triazatetracyclo[10.7.0.03,8.014,19]nonadeca-1(12),2,9,14,16,18-hexaene-4,7-dione |
| SMILES (Canonical) | CC1(C=CN2C(=CC3=C1NC4=CC=CC=C43)C(=O)NC(C2=O)CC5(C6=CC=CC=C6N(C5=O)C(C)(C)C=C)O)C |
| SMILES (Isomeric) | CC1(/C=C\N2/C(=C\C3=C1NC4=CC=CC=C43)/C(=O)N[C@H](C2=O)CC5(C6=CC=CC=C6N(C5=O)C(C)(C)C=C)O)C |
| InChI | InChI=1S/C32H32N4O4/c1-6-31(4,5)36-24-14-10-8-12-21(24)32(40,29(36)39)18-23-28(38)35-16-15-30(2,3)26-20(17-25(35)27(37)34-23)19-11-7-9-13-22(19)33-26/h6-17,23,33,40H,1,18H2,2-5H3,(H,34,37)/b16-15-,25-17-/t23-,32?/m0/s1 |
| InChI Key | BUTLVTAFDGYVNP-UGHAWNMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H32N4O4 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.24235551 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| Okaramine R_120153 |
| CHEMBL5205765 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9265 | 92.65% |
| Caco-2 | - | 0.8177 | 81.77% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6906 | 69.06% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.8090 | 80.90% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | + | 0.9815 | 98.15% |
| P-glycoprotein inhibitior | + | 0.7963 | 79.63% |
| P-glycoprotein substrate | + | 0.6903 | 69.03% |
| CYP3A4 substrate | + | 0.7081 | 70.81% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.6978 | 69.78% |
| CYP2C9 inhibition | - | 0.6029 | 60.29% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | - | 0.6995 | 69.95% |
| CYP2C8 inhibition | + | 0.6984 | 69.84% |
| CYP inhibitory promiscuity | + | 0.6234 | 62.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4924 | 49.24% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7134 | 71.34% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7026 | 70.26% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.6931 | 69.31% |
| Androgen receptor binding | + | 0.7703 | 77.03% |
| Thyroid receptor binding | + | 0.7361 | 73.61% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | + | 0.5901 | 59.01% |
| PPAR gamma | + | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.8047 | 80.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8667 | 86.67% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.73% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.63% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.75% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.23% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.84% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.74% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.30% | 88.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.77% | 94.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.33% | 98.59% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.21% | 97.05% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.81% | 95.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.33% | 96.39% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.31% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.94% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.38% | 82.69% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.11% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101007613 |
| LOTUS | LTS0133244 |
| wikiData | Q104946307 |