Ansalactam D
| Internal ID | b6aff94e-3c71-42f5-a26e-42df75c17d4e |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (3Z,5R,6E,9S,10R,11R,14S)-19-hydroxy-3,5,7,9,18,22-hexamethyl-11-(2-methylpropyl)-23-oxa-13-azahexacyclo[12.9.1.11,16.02,22.010,14.020,25]pentacosa-3,6,16(25),17,19-pentaene-8,12,15,21-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H39NO6/c1-14(2)9-21-23-19(7)25(35)16(4)10-15(3)11-18(6)27-31(8)29(38)22-24-20(12-17(5)26(22)36)28(37)32(23,34-30(21)39)13-33(24,27)40-31/h10-12,14-15,19,21,23,27,36H,9,13H2,1-8H3,(H,34,39)/b16-10+,18-11-/t15-,19-,21+,23+,27?,31?,32-,33?/m0/s1 |
| InChI Key | TWPQEZUPODYQBS-DYNAJXKYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H39NO6 |
| Molecular Weight | 545.70 g/mol |
| Exact Mass | 545.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.7784 | 77.84% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6106 | 61.06% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8065 | 80.65% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9719 | 97.19% |
| P-glycoprotein inhibitior | + | 0.7093 | 70.93% |
| P-glycoprotein substrate | + | 0.7163 | 71.63% |
| CYP3A4 substrate | + | 0.7000 | 70.00% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8756 | 87.56% |
| CYP3A4 inhibition | - | 0.9163 | 91.63% |
| CYP2C9 inhibition | - | 0.7013 | 70.13% |
| CYP2C19 inhibition | - | 0.7288 | 72.88% |
| CYP2D6 inhibition | - | 0.9112 | 91.12% |
| CYP1A2 inhibition | - | 0.7701 | 77.01% |
| CYP2C8 inhibition | + | 0.6691 | 66.91% |
| CYP inhibitory promiscuity | - | 0.6293 | 62.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4223 | 42.23% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6541 | 65.41% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7160 | 71.60% |
| Acute Oral Toxicity (c) | III | 0.4263 | 42.63% |
| Estrogen receptor binding | + | 0.7545 | 75.45% |
| Androgen receptor binding | + | 0.7688 | 76.88% |
| Thyroid receptor binding | + | 0.5745 | 57.45% |
| Glucocorticoid receptor binding | + | 0.7435 | 74.35% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.7627 | 76.27% |
| Honey bee toxicity | - | 0.8026 | 80.26% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8997 | 89.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.49% | 89.63% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 95.12% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.87% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.67% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.49% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.20% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.09% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.39% | 93.18% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.04% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.96% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.30% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.31% | 85.14% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.63% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.60% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.49% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.44% | 88.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.41% | 96.21% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.50% | 95.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.48% | 97.25% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.46% | 85.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.57% | 99.15% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 81.47% | 97.78% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.35% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.64% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.31% | 90.08% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.17% | 97.63% |
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 | 139584488 |
| LOTUS | LTS0036407 |
| wikiData | Q77370162 |