Spirodihydrobenzofuranlactam II
| Internal ID | a1b5be75-ca43-4cfc-b5fd-f6ea415d18b4 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 3,4'-dihydroxy-6'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,5-dihydrofuro[3,2-f]isoindole]-7'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO5/c1-14-5-6-19-23(2,3)20(28)7-8-24(19,4)25(14)12-16-18(31-25)11-15-17(21(16)29)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3 |
| InChI Key | LFDSCKHKJMUBAW-UHFFFAOYSA-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 |
| 2',4-dihydroxy-6-(2-hydroxyethyl)-1',1',4'a,6'-tetramethyl-spiro[3,5-dihydrofuro[3,2-f]isoindole-2,5'-decalin]-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.6446 | 64.46% |
| 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 | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7447 | 74.47% |
| P-glycoprotein inhibitior | - | 0.5917 | 59.17% |
| P-glycoprotein substrate | - | 0.5408 | 54.08% |
| CYP3A4 substrate | + | 0.6799 | 67.99% |
| 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 | + | 0.4525 | 45.25% |
| 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 | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.8150 | 81.50% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5749 | 57.49% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5608 | 56.08% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7490 | 74.90% |
| Acute Oral Toxicity (c) | III | 0.6414 | 64.14% |
| Estrogen receptor binding | + | 0.8192 | 81.92% |
| Androgen receptor binding | + | 0.6943 | 69.43% |
| Thyroid receptor binding | + | 0.6588 | 65.88% |
| Glucocorticoid receptor binding | + | 0.8474 | 84.74% |
| Aromatase binding | + | 0.7912 | 79.12% |
| PPAR gamma | + | 0.6705 | 67.05% |
| Honey bee toxicity | - | 0.8211 | 82.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 97.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.16% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.37% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.00% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.33% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.74% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.39% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.71% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.74% | 91.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.25% | 90.24% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.53% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.72% | 98.46% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 84.62% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.55% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.05% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 469816 |
| LOTUS | LTS0233968 |
| wikiData | Q77506735 |