Anhydrohapaloxindole A
| Internal ID | 6df6b117-2b05-49da-a85b-6e3a351c930b |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (3S,4R,5R,7R)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one |
| SMILES (Canonical) | CC1(C2CC(C(C(C2=C3C4=C1C=CC=C4NC3=O)[N+]#[C-])(C)C=C)Cl)C |
| SMILES (Isomeric) | C[C@@]1([C@@H](C[C@H]2C(=C3C4=C(C2(C)C)C=CC=C4NC3=O)[C@@H]1[N+]#[C-])Cl)C=C |
| InChI | InChI=1S/C21H21ClN2O/c1-6-21(4)14(22)10-12-16(18(21)23-5)17-15-11(20(12,2)3)8-7-9-13(15)24-19(17)25/h6-9,12,14,18H,1,10H2,2-4H3,(H,24,25)/t12-,14+,18-,21-/m0/s1 |
| InChI Key | ZHHYANZIARLNFJ-KEWKWHHGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21ClN2O |
| Molecular Weight | 352.90 g/mol |
| Exact Mass | 352.1342410 g/mol |
| Topological Polar Surface Area (TPSA) | 33.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| DTXSID201046924 |
| 109217-16-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.6168 | 61.68% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5418 | 54.18% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8117 | 81.17% |
| P-glycoprotein inhibitior | - | 0.7675 | 76.75% |
| P-glycoprotein substrate | - | 0.6171 | 61.71% |
| CYP3A4 substrate | + | 0.6636 | 66.36% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | + | 0.7865 | 78.65% |
| CYP2C9 inhibition | + | 0.7061 | 70.61% |
| CYP2C19 inhibition | + | 0.7177 | 71.77% |
| CYP2D6 inhibition | - | 0.6904 | 69.04% |
| CYP1A2 inhibition | + | 0.6281 | 62.81% |
| CYP2C8 inhibition | + | 0.5081 | 50.81% |
| CYP inhibitory promiscuity | + | 0.9097 | 90.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Danger | 0.4721 | 47.21% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8053 | 80.53% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8051 | 80.51% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6647 | 66.47% |
| Acute Oral Toxicity (c) | III | 0.5290 | 52.90% |
| Estrogen receptor binding | + | 0.8473 | 84.73% |
| Androgen receptor binding | + | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.8126 | 81.26% |
| Glucocorticoid receptor binding | + | 0.6843 | 68.43% |
| Aromatase binding | + | 0.5925 | 59.25% |
| PPAR gamma | + | 0.8375 | 83.75% |
| Honey bee toxicity | - | 0.7405 | 74.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.23% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.66% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.26% | 94.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.76% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.85% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.44% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.30% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.99% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.77% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.53% | 97.79% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.71% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
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 | 139586554 |
| LOTUS | LTS0274240 |
| wikiData | Q77508878 |