Nostoclide I
| Internal ID | 2b920895-7f67-4ba8-b617-10c67840eea0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes |
| IUPAC Name | (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11- |
| InChI Key | OLAZDNWZIHSQMW-WQRHYEAKSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H18Cl2O3 |
| Molecular Weight | 389.30 g/mol |
| Exact Mass | 388.0632998 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| NSC665168 |
| Nostoclide 1 |
| CHEMBL1975384 |
| CHEBI:188781 |
| DTXSID901047335 |
| NSC-665168 |
| (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one |
| 3-Benzyl-5-(3,5-dichloro-4-hydroxybenzylidene)-4-isopropyl-2(5H)-furanone |
| (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxy-phenyl)methylene]-4-isopropyl-furan-2-one |
| (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-yluran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6131 | 61.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8709 | 87.09% |
| OATP2B1 inhibitior | - | 0.7200 | 72.00% |
| OATP1B1 inhibitior | + | 0.7539 | 75.39% |
| OATP1B3 inhibitior | + | 0.9097 | 90.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9639 | 96.39% |
| P-glycoprotein inhibitior | - | 0.6049 | 60.49% |
| P-glycoprotein substrate | - | 0.9189 | 91.89% |
| CYP3A4 substrate | + | 0.5381 | 53.81% |
| CYP2C9 substrate | + | 0.7990 | 79.90% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.5140 | 51.40% |
| CYP2C9 inhibition | + | 0.8425 | 84.25% |
| CYP2C19 inhibition | + | 0.7860 | 78.60% |
| CYP2D6 inhibition | - | 0.8202 | 82.02% |
| CYP1A2 inhibition | + | 0.6127 | 61.27% |
| CYP2C8 inhibition | - | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | + | 0.9513 | 95.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6921 | 69.21% |
| Carcinogenicity (trinary) | Danger | 0.6494 | 64.94% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | - | 0.6895 | 68.95% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4012 | 40.12% |
| Micronuclear | - | 0.5152 | 51.52% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.5420 | 54.20% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5184 | 51.84% |
| Acute Oral Toxicity (c) | III | 0.6089 | 60.89% |
| Estrogen receptor binding | + | 0.9271 | 92.71% |
| Androgen receptor binding | + | 0.7574 | 75.74% |
| Thyroid receptor binding | + | 0.7208 | 72.08% |
| Glucocorticoid receptor binding | + | 0.8236 | 82.36% |
| Aromatase binding | + | 0.7340 | 73.40% |
| PPAR gamma | + | 0.8815 | 88.15% |
| Honey bee toxicity | - | 0.8399 | 83.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6673 | 66.73% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.02% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.73% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.44% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.90% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.63% | 83.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.63% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.37% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.26% | 90.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.70% | 95.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.34% | 90.00% |
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 | 5468142 |
| LOTUS | LTS0173407 |
| wikiData | Q75067015 |