Welwitindolinone B isothiocyanate
| Internal ID | 04315ebf-9f89-4480-97f2-2fc78e336e64 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | (2S,3S,4R,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16+,20+,21+/m0/s1 |
| InChI Key | VLJMTNLRJHJRGI-VCOCTOFQSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C21H21ClN2O2S |
| Molecular Weight | 400.90 g/mol |
| Exact Mass | 400.1012268 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| DTXSID101334790 |
| (2S,3S,4R,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo(6.6.1.12,6.011,15)hexadeca-1(15),11,13-triene-9,16-dione |
| (2S,3S,4R,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione |
| RefChem:194806 |
| DTXCID201764273 |
| SCHEMBL29884369 |
| CHEBI:218786 |
| (2aR,4R,6R,7S,8S)-6-Chloro-7-ethenyl-8-isothiocyanato-3,3,7-trimethyl-1,2a,3,4,5,6,7,8-octahydro-2H-4,8-methanocyclonona[cd]indole-2,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.7042 | 70.42% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4768 | 47.68% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5314 | 53.14% |
| P-glycoprotein inhibitior | - | 0.7169 | 71.69% |
| P-glycoprotein substrate | - | 0.5785 | 57.85% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | + | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | + | 0.7161 | 71.61% |
| CYP2C9 inhibition | + | 0.5623 | 56.23% |
| CYP2C19 inhibition | + | 0.7084 | 70.84% |
| CYP2D6 inhibition | - | 0.8539 | 85.39% |
| CYP1A2 inhibition | + | 0.5291 | 52.91% |
| CYP2C8 inhibition | + | 0.4600 | 46.00% |
| CYP inhibitory promiscuity | + | 0.9349 | 93.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.4358 | 43.58% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.9830 | 98.30% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6040 | 60.40% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8070 | 80.70% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | III | 0.6002 | 60.02% |
| Estrogen receptor binding | + | 0.7521 | 75.21% |
| Androgen receptor binding | + | 0.7736 | 77.36% |
| Thyroid receptor binding | + | 0.7709 | 77.09% |
| Glucocorticoid receptor binding | + | 0.7787 | 77.87% |
| Aromatase binding | + | 0.7116 | 71.16% |
| PPAR gamma | + | 0.7760 | 77.60% |
| Honey bee toxicity | - | 0.5508 | 55.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.77% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.69% | 94.62% |
| CHEMBL240 | Q12809 | HERG | 91.54% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 91.13% | 96.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.22% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.90% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.87% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.13% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.19% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.02% | 90.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.68% | 94.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.55% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.52% | 97.79% |
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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| PubChem | 122228561 |
| LOTUS | LTS0166543 |
| wikiData | Q77567033 |