Halichlorine
| Internal ID | 2fbbd4df-dfcd-4036-8069-41b0febc90ea |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,5S,6R,7E,9S,10Z,19S)-11-chloro-9-hydroxy-6-methyl-14-oxa-23-azatetracyclo[14.6.2.01,5.019,23]tetracosa-7,10,16-trien-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32ClNO3/c1-16-6-9-20(26)14-18(24)10-13-28-22(27)17-7-8-19-4-2-11-23(25(19)15-17)12-3-5-21(16)23/h6-7,9,14,16,19-21,26H,2-5,8,10-13,15H2,1H3/b9-6+,18-14-/t16-,19+,20+,21+,23+/m1/s1 |
| InChI Key | ONRNPNQJAQBNOL-KSYYMMPFSA-N |
| Popularity | 24 references in papers |
| Molecular Formula | C23H32ClNO3 |
| Molecular Weight | 406.00 g/mol |
| Exact Mass | 405.2070716 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.5089 | 50.89% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5090 | 50.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8560 | 85.60% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | - | 0.5244 | 52.44% |
| P-glycoprotein substrate | - | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.7059 | 70.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7999 | 79.99% |
| CYP3A4 inhibition | - | 0.9519 | 95.19% |
| CYP2C9 inhibition | - | 0.8595 | 85.95% |
| CYP2C19 inhibition | - | 0.7519 | 75.19% |
| CYP2D6 inhibition | - | 0.8285 | 82.85% |
| CYP1A2 inhibition | - | 0.7771 | 77.71% |
| CYP2C8 inhibition | - | 0.5666 | 56.66% |
| CYP inhibitory promiscuity | - | 0.8475 | 84.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8313 | 83.13% |
| Carcinogenicity (trinary) | Danger | 0.4375 | 43.75% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9920 | 99.20% |
| Skin irritation | - | 0.7423 | 74.23% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6459 | 64.59% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7960 | 79.60% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | + | 0.7617 | 76.17% |
| Androgen receptor binding | + | 0.6543 | 65.43% |
| Thyroid receptor binding | + | 0.5921 | 59.21% |
| Glucocorticoid receptor binding | + | 0.6470 | 64.70% |
| Aromatase binding | + | 0.5453 | 54.53% |
| PPAR gamma | - | 0.5526 | 55.26% |
| Honey bee toxicity | - | 0.7934 | 79.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8648 | 86.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.18% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.46% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.66% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.01% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.72% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.93% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.59% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.66% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.78% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.67% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.65% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.98% | 93.04% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.42% | 96.25% |
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 | 21589588 |
| LOTUS | LTS0139214 |
| wikiData | Q104203011 |