3-Hydroxy-N-methylwelwitindolinone C isothiocyanate
| Internal ID | 438a5b7e-5f14-4fa3-9f71-bf0082426b0c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (2S,3S,6R,8S)-4-chloro-3-ethenyl-8-hydroxy-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H21ClN2O3S/c1-6-20(4)15(23)10-13-17(26)21(20,24-11-29)12-8-7-9-14-16(12)22(28,19(13,2)3)18(27)25(14)5/h6-10,13,28H,1H2,2-5H3/t13-,20+,21+,22-/m0/s1 |
| InChI Key | VDNAFECSPBXWIH-WOHBTAIZSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H21ClN2O3S |
| Molecular Weight | 428.90 g/mol |
| Exact Mass | 428.0961414 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (2S,3S,6R,8S)-4-chloro-3-ethenyl-8-hydroxy-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| (2S,3S,6R,8S)-4-chloro-3-ethenyl-8-hydroxy-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo(6.6.1.12,6.011,15)hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| (6S,7S,10R,11aS)-8-chloro-11a-hydroxy-6-isothiocyanato-2,7,11,11-tetramethyl-7-vinyl-2,6,7,10,11,11a-hexahydro-1H-6,10-methanocyclonona(cd)indole-1,12-dione |
| (6S,7S,10R,11aS)-8-chloro-11a-hydroxy-6-isothiocyanato-2,7,11,11-tetramethyl-7-vinyl-2,6,7,10,11,11a-hexahydro-1H-6,10-methanocyclonona[cd]indole-1,12-dione |
| RefChem:94244 |
| 3-Hydroxy-N-methylwelwitindolinone C isothiocyanic acid |
| CHEBI:216445 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9309 | 93.09% |
| Caco-2 | - | 0.5783 | 57.83% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6092 | 60.92% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5684 | 56.84% |
| P-glycoprotein inhibitior | - | 0.5932 | 59.32% |
| P-glycoprotein substrate | - | 0.5937 | 59.37% |
| CYP3A4 substrate | + | 0.6902 | 69.02% |
| CYP2C9 substrate | - | 0.8127 | 81.27% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | + | 0.6766 | 67.66% |
| CYP2C9 inhibition | + | 0.5488 | 54.88% |
| CYP2C19 inhibition | + | 0.6095 | 60.95% |
| CYP2D6 inhibition | - | 0.8390 | 83.90% |
| CYP1A2 inhibition | - | 0.5646 | 56.46% |
| CYP2C8 inhibition | - | 0.5614 | 56.14% |
| CYP inhibitory promiscuity | + | 0.8318 | 83.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.4981 | 49.81% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | - | 0.7604 | 76.04% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7617 | 76.17% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8283 | 82.83% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5878 | 58.78% |
| Acute Oral Toxicity (c) | III | 0.6114 | 61.14% |
| Estrogen receptor binding | + | 0.6720 | 67.20% |
| Androgen receptor binding | + | 0.6657 | 66.57% |
| Thyroid receptor binding | + | 0.7001 | 70.01% |
| Glucocorticoid receptor binding | + | 0.6906 | 69.06% |
| Aromatase binding | + | 0.6556 | 65.56% |
| PPAR gamma | + | 0.7290 | 72.90% |
| Honey bee toxicity | - | 0.7451 | 74.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.74% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.57% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.11% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.70% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.24% | 82.69% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.43% | 85.94% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.35% | 96.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.85% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.85% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.24% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10812488 |
| LOTUS | LTS0015406 |
| wikiData | Q104246442 |