Daryamide D
| Internal ID | 772def89-95a7-40c0-9737-8247e8393961 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (2E,4E)-N-[(1S,2R,5R,6S)-5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26N2O5/c1-11(2)6-4-3-5-7-14(22)20-12-10-18(24,9-8-13(19)21)17-16(25-17)15(12)23/h3-5,7,10-11,15-17,23-24H,6,8-9H2,1-2H3,(H2,19,21)(H,20,22)/b4-3+,7-5+/t15-,16+,17+,18-/m1/s1 |
| InChI Key | IKNDMKXZPGKFQH-NWCQLADQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26N2O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| (2E,4E)-N-[(1S,2R,5R,6S)-5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide |
| (2E,4E)-N-((1S,2R,5R,6S)-5-(3-amino-3-oxopropyl)-2,5-dihydroxy-7-oxabicyclo(4.1.0)hept-3-en-3-yl)-7-methylocta-2,4-dienamide |
| RefChem:130977 |
| CHEBI:207079 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5603 | 56.03% |
| Caco-2 | - | 0.8070 | 80.70% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5308 | 53.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | - | 0.8055 | 80.55% |
| P-glycoprotein inhibitior | - | 0.8485 | 84.85% |
| P-glycoprotein substrate | - | 0.5581 | 55.81% |
| CYP3A4 substrate | + | 0.5994 | 59.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.7835 | 78.35% |
| CYP2C9 inhibition | - | 0.8254 | 82.54% |
| CYP2C19 inhibition | - | 0.7860 | 78.60% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.8670 | 86.70% |
| CYP2C8 inhibition | - | 0.7735 | 77.35% |
| CYP inhibitory promiscuity | - | 0.8926 | 89.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5952 | 59.52% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9847 | 98.47% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5279 | 52.79% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6593 | 65.93% |
| skin sensitisation | - | 0.8262 | 82.62% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4702 | 47.02% |
| Acute Oral Toxicity (c) | III | 0.5682 | 56.82% |
| Estrogen receptor binding | + | 0.7150 | 71.50% |
| Androgen receptor binding | + | 0.5881 | 58.81% |
| Thyroid receptor binding | + | 0.5343 | 53.43% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | + | 0.6490 | 64.90% |
| PPAR gamma | + | 0.6226 | 62.26% |
| Honey bee toxicity | - | 0.8847 | 88.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5999 | 59.99% |
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 | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.64% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.79% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.48% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.41% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.12% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.35% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.66% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.47% | 80.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.13% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.10% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.80% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.41% | 98.03% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.00% | 93.04% |
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 | 132609319 |
| LOTUS | LTS0132118 |
| wikiData | Q105114809 |