reticulidin B
| Internal ID | 9f9ca33c-658f-49db-8ddb-3110b5bcd3ac |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Isocyanide dichlorides |
| IUPAC Name | (2S,3R,4aR,8aS)-3-chloro-7-[(E)-2-(dichloromethylideneamino)ethenyl]-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol |
| SMILES (Canonical) | CC1(C2CC=C(CC2(CC(C1Cl)O)C)C=CN=C(Cl)Cl)C |
| SMILES (Isomeric) | C[C@]12C[C@@H]([C@@H](C([C@@H]1CC=C(C2)/C=C/N=C(Cl)Cl)(C)C)Cl)O |
| InChI | InChI=1S/C16H22Cl3NO/c1-15(2)12-5-4-10(6-7-20-14(18)19)8-16(12,3)9-11(21)13(15)17/h4,6-7,11-13,21H,5,8-9H2,1-3H3/b7-6+/t11-,12-,13-,16-/m0/s1 |
| InChI Key | JOJUODIBULSKBG-NNYSSPGYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H22Cl3NO |
| Molecular Weight | 350.70 g/mol |
| Exact Mass | 349.076697 g/mol |
| Topological Polar Surface Area (TPSA) | 32.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL447763 |
| SCHEMBL7087109 |
| JOJUODIBULSKBG-NNYSSPGYSA- |
| InChI=1/C16H22Cl3NO/c1-15(2)12-5-4-10(6-7-20-14(18)19)8-16(12,3)9-11(21)13(15)17/h4,6-7,11-13,21H,5,8-9H2,1-3H3/b7-6+/t11-,12-,13-,16-/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.5911 | 59.11% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5057 | 50.57% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6417 | 64.17% |
| P-glycoprotein inhibitior | - | 0.9152 | 91.52% |
| P-glycoprotein substrate | - | 0.7899 | 78.99% |
| CYP3A4 substrate | + | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7780 | 77.80% |
| CYP3A4 inhibition | + | 0.5200 | 52.00% |
| CYP2C9 inhibition | - | 0.6680 | 66.80% |
| CYP2C19 inhibition | - | 0.5186 | 51.86% |
| CYP2D6 inhibition | - | 0.8193 | 81.93% |
| CYP1A2 inhibition | - | 0.6907 | 69.07% |
| CYP2C8 inhibition | - | 0.7155 | 71.55% |
| CYP inhibitory promiscuity | + | 0.7145 | 71.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7467 | 74.67% |
| Carcinogenicity (trinary) | Non-required | 0.5508 | 55.08% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9795 | 97.95% |
| Skin irritation | - | 0.6061 | 60.61% |
| Skin corrosion | - | 0.8590 | 85.90% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7894 | 78.94% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6793 | 67.93% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7750 | 77.50% |
| Acute Oral Toxicity (c) | III | 0.6043 | 60.43% |
| Estrogen receptor binding | + | 0.6891 | 68.91% |
| Androgen receptor binding | - | 0.5981 | 59.81% |
| Thyroid receptor binding | + | 0.6233 | 62.33% |
| Glucocorticoid receptor binding | + | 0.8613 | 86.13% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | - | 0.5920 | 59.20% |
| Honey bee toxicity | - | 0.6993 | 69.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 98.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.41% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.55% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.90% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.92% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.11% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10736620 |
| LOTUS | LTS0201158 |
| wikiData | Q105132369 |