Chartarlactam N
| Internal ID | 198d1c30-d7c5-4bee-b85e-4b57f7bb0749 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (3R,4aS,7S,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15-17(21(16)31-25)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3/t14-,19-,20+,24-,25+/m0/s1 |
| InChI Key | ZHECNBLIOXZXBL-FVFQVNOOSA-N |
| Popularity | 2 references 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 |
| (3R,4aS,7S,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro(2,3-e)isoindole)-6'-one |
| (3R,4aS,7S,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one |
| RefChem:125052 |
| CHEMBL3104993 |
| CHEBI:215056 |
| (3R,4aS,7S,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrouro[2,3-e]isoindole]-6'-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.5845 | 58.45% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4713 | 47.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8608 | 86.08% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8451 | 84.51% |
| P-glycoprotein inhibitior | - | 0.6393 | 63.93% |
| P-glycoprotein substrate | - | 0.5243 | 52.43% |
| CYP3A4 substrate | + | 0.6721 | 67.21% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.7889 | 78.89% |
| 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 | - | 0.5822 | 58.22% |
| 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 | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.8150 | 81.50% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5837 | 58.37% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5983 | 59.83% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7092 | 70.92% |
| Acute Oral Toxicity (c) | III | 0.6414 | 64.14% |
| Estrogen receptor binding | + | 0.7874 | 78.74% |
| Androgen receptor binding | + | 0.7010 | 70.10% |
| Thyroid receptor binding | + | 0.5542 | 55.42% |
| Glucocorticoid receptor binding | + | 0.8078 | 80.78% |
| Aromatase binding | + | 0.7393 | 73.93% |
| PPAR gamma | + | 0.6862 | 68.62% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.59% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.16% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.78% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.98% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.74% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.89% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.39% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.07% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.19% | 98.46% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.89% | 93.99% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.75% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.59% | 90.24% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.56% | 85.11% |
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 | 73890962 |
| LOTUS | LTS0033993 |
| wikiData | Q77562316 |