Spirodihydrobenzofuranlactam IV
| Internal ID | 4a0c1e7a-5fde-4cce-8dab-a4dfe21112a6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives |
| IUPAC Name | 2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-7'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,5-dihydrofuro[2,3-f]isoindole]-6'-yl)pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO8/c1-14-5-7-20-26(2,3)21(30)9-10-27(20,4)28(14)12-16-19(37-28)11-15-17(23(16)33)13-29(24(15)34)18(25(35)36)6-8-22(31)32/h11,14,18,20-21,30,33H,5-10,12-13H2,1-4H3,(H,31,32)(H,35,36) |
| InChI Key | XSIHIBRCLUCPAO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H37NO8 |
| Molecular Weight | 515.60 g/mol |
| Exact Mass | 515.25191714 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 2-(2',4-dihydroxy-1',1',4'a,6'-tetramethyl-7-oxo-spiro[3,5-dihydrofuro[2,3-f]isoindole-2,5'-decalin]-6-yl)pentanedioic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9084 | 90.84% |
| Caco-2 | - | 0.7475 | 74.75% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6431 | 64.31% |
| OATP2B1 inhibitior | - | 0.5693 | 56.93% |
| OATP1B1 inhibitior | + | 0.8187 | 81.87% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7627 | 76.27% |
| P-glycoprotein inhibitior | - | 0.4713 | 47.13% |
| P-glycoprotein substrate | - | 0.5424 | 54.24% |
| CYP3A4 substrate | + | 0.6935 | 69.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | - | 0.6158 | 61.58% |
| CYP2C9 inhibition | - | 0.8026 | 80.26% |
| CYP2C19 inhibition | - | 0.6273 | 62.73% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.8995 | 89.95% |
| CYP2C8 inhibition | + | 0.5179 | 51.79% |
| CYP inhibitory promiscuity | - | 0.7651 | 76.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5435 | 54.35% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | - | 0.8184 | 81.84% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3980 | 39.80% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.8793 | 87.93% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9061 | 90.61% |
| Acute Oral Toxicity (c) | III | 0.6506 | 65.06% |
| Estrogen receptor binding | + | 0.7647 | 76.47% |
| Androgen receptor binding | + | 0.6890 | 68.90% |
| Thyroid receptor binding | - | 0.5601 | 56.01% |
| Glucocorticoid receptor binding | + | 0.7913 | 79.13% |
| Aromatase binding | + | 0.7066 | 70.66% |
| PPAR gamma | + | 0.6213 | 62.13% |
| Honey bee toxicity | - | 0.8272 | 82.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 | 98.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.19% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.94% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.34% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.08% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.49% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.96% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.79% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.24% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.54% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.49% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.44% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.40% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.03% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 469818 |
| LOTUS | LTS0196369 |
| wikiData | Q77371580 |