Herbamide B
| Internal ID | c18b2846-9167-42f3-a252-47cfee8ea135 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (2E,4E,7S)-8,8,8-trichloro-2,7-dimethyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide |
| SMILES (Canonical) | CC(C)C(C1=NC=CS1)NC(=O)C(=CC=CCC(C)C(Cl)(Cl)Cl)C |
| SMILES (Isomeric) | C[C@@H](C/C=C/C=C(\C)/C(=O)N[C@H](C1=NC=CS1)C(C)C)C(Cl)(Cl)Cl |
| InChI | InChI=1S/C17H23Cl3N2OS/c1-11(2)14(16-21-9-10-24-16)22-15(23)12(3)7-5-6-8-13(4)17(18,19)20/h5-7,9-11,13-14H,8H2,1-4H3,(H,22,23)/b6-5+,12-7+/t13-,14-/m0/s1 |
| InChI Key | SASMNYHOQIJNIJ-CBZHAUGTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H23Cl3N2OS |
| Molecular Weight | 409.80 g/mol |
| Exact Mass | 408.059668 g/mol |
| Topological Polar Surface Area (TPSA) | 70.20 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| (2E,4E,7S)-8,8,8-trichloro-2,7-dimethyl-N-((1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl)octa-2,4-dienamide |
| (2E,4E,7S)-8,8,8-trichloro-2,7-dimethyl-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]octa-2,4-dienamide |
| RefChem:145756 |
| CHEMBL1088458 |
| DTXSID001334092 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.5134 | 51.34% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3631 | 36.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8813 | 88.13% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7892 | 78.92% |
| P-glycoprotein inhibitior | - | 0.6985 | 69.85% |
| P-glycoprotein substrate | - | 0.5983 | 59.83% |
| CYP3A4 substrate | + | 0.5611 | 56.11% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.5601 | 56.01% |
| CYP2C9 inhibition | + | 0.6965 | 69.65% |
| CYP2C19 inhibition | + | 0.6488 | 64.88% |
| CYP2D6 inhibition | - | 0.8720 | 87.20% |
| CYP1A2 inhibition | + | 0.6610 | 66.10% |
| CYP2C8 inhibition | - | 0.8281 | 82.81% |
| CYP inhibitory promiscuity | + | 0.8702 | 87.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7218 | 72.18% |
| Carcinogenicity (trinary) | Non-required | 0.4737 | 47.37% |
| Eye corrosion | - | 0.9503 | 95.03% |
| Eye irritation | - | 0.9870 | 98.70% |
| Skin irritation | - | 0.7026 | 70.26% |
| Skin corrosion | - | 0.8555 | 85.55% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9092 | 90.92% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7091 | 70.91% |
| skin sensitisation | - | 0.7867 | 78.67% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4723 | 47.23% |
| Acute Oral Toxicity (c) | III | 0.5111 | 51.11% |
| Estrogen receptor binding | + | 0.6284 | 62.84% |
| Androgen receptor binding | - | 0.5864 | 58.64% |
| Thyroid receptor binding | + | 0.6140 | 61.40% |
| Glucocorticoid receptor binding | - | 0.5835 | 58.35% |
| Aromatase binding | + | 0.5495 | 54.95% |
| PPAR gamma | + | 0.5885 | 58.85% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6048 | 60.48% |
| Fish aquatic toxicity | + | 0.9262 | 92.62% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.43% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.13% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.56% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.28% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.75% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.34% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.59% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.27% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.67% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.48% | 97.21% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.47% | 97.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.85% | 83.82% |
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 | 44627702 |
| LOTUS | LTS0113801 |
| wikiData | Q104246501 |