Chartarlactam H
| Internal ID | bdc3d3c5-6c62-4efd-8301-f078aad761fc |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,6-dihydrofuro[3,2-g]isoindole]-8'-one |
| SMILES (Canonical) | CC1CCC2C(C(CCC2(C13CC4=C(C=C5CN(C(=O)C5=C4O3)CCO)O)C)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5CN(C(=O)C5=C4O3)CCO)O)(CC[C@H](C2(C)C)O)C |
| InChI | InChI=1S/C25H35NO5/c1-14-5-6-18-23(2,3)19(29)7-8-24(18,4)25(14)12-16-17(28)11-15-13-26(9-10-27)22(30)20(15)21(16)31-25/h11,14,18-19,27-29H,5-10,12-13H2,1-4H3/t14-,18+,19-,24+,25-/m1/s1 |
| InChI Key | JPZJNLGSNUKQJO-ZEZYSELDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H35NO5 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL3104967 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.5822 | 58.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4713 | 47.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7594 | 75.94% |
| P-glycoprotein inhibitior | - | 0.5429 | 54.29% |
| P-glycoprotein substrate | - | 0.5326 | 53.26% |
| CYP3A4 substrate | + | 0.6800 | 68.00% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8023 | 80.23% |
| CYP3A4 inhibition | + | 0.5973 | 59.73% |
| CYP2C9 inhibition | - | 0.8530 | 85.30% |
| CYP2C19 inhibition | - | 0.7047 | 70.47% |
| CYP2D6 inhibition | - | 0.8214 | 82.14% |
| CYP1A2 inhibition | - | 0.9524 | 95.24% |
| CYP2C8 inhibition | + | 0.4439 | 44.39% |
| CYP inhibitory promiscuity | - | 0.8021 | 80.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9521 | 95.21% |
| Skin irritation | - | 0.8150 | 81.50% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6385 | 63.85% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6108 | 61.08% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7266 | 72.66% |
| Acute Oral Toxicity (c) | III | 0.6414 | 64.14% |
| Estrogen receptor binding | + | 0.7878 | 78.78% |
| Androgen receptor binding | + | 0.7128 | 71.28% |
| Thyroid receptor binding | + | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | + | 0.7863 | 78.63% |
| Aromatase binding | + | 0.7129 | 71.29% |
| PPAR gamma | + | 0.6937 | 69.37% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8343 | 83.43% |
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 | 97.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.36% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.56% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.98% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.30% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.07% | 96.77% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.96% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.62% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.31% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.25% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.10% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.37% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.20% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.73% | 97.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.22% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76313877 |
| LOTUS | LTS0103154 |
| wikiData | Q77493520 |