4-(2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)butanoic acid
| Internal ID | b289c540-7fd5-4786-9f45-b29b22519da6 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 4-(2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)butanoic acid |
| SMILES (Canonical) | CC1CCC2C(C(C(CC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC(=O)O)O)C)O)O)(C)C |
| SMILES (Isomeric) | CC1CCC2C(C(C(CC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC(=O)O)O)C)O)O)(C)C |
| InChI | InChI=1S/C27H37NO7/c1-14-7-8-20-25(2,3)23(33)19(30)12-26(20,4)27(14)11-16-18(29)10-15-17(22(16)35-27)13-28(24(15)34)9-5-6-21(31)32/h10,14,19-20,23,29-30,33H,5-9,11-13H2,1-4H3,(H,31,32) |
| InChI Key | WENVIACWNHYPLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H37NO7 |
| Molecular Weight | 487.60 g/mol |
| Exact Mass | 487.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-(2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/14ed25d0-855c-11ee-a02e-3f111d208b6c.jpg "2D Structure of 4-(2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8734 | 87.34% |
| Caco-2 | - | 0.6921 | 69.21% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5055 | 50.55% |
| OATP2B1 inhibitior | - | 0.7073 | 70.73% |
| OATP1B1 inhibitior | + | 0.8516 | 85.16% |
| OATP1B3 inhibitior | + | 0.9181 | 91.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8381 | 83.81% |
| P-glycoprotein inhibitior | - | 0.5195 | 51.95% |
| P-glycoprotein substrate | + | 0.5758 | 57.58% |
| CYP3A4 substrate | + | 0.6857 | 68.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.6428 | 64.28% |
| CYP2C9 inhibition | - | 0.8395 | 83.95% |
| CYP2C19 inhibition | - | 0.7360 | 73.60% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.9173 | 91.73% |
| CYP2C8 inhibition | + | 0.5226 | 52.26% |
| CYP inhibitory promiscuity | - | 0.9514 | 95.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4741 | 47.41% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.8016 | 80.16% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6891 | 68.91% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | - | 0.8765 | 87.65% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7891 | 78.91% |
| Acute Oral Toxicity (c) | III | 0.6271 | 62.71% |
| Estrogen receptor binding | + | 0.7264 | 72.64% |
| Androgen receptor binding | + | 0.6937 | 69.37% |
| Thyroid receptor binding | - | 0.5148 | 51.48% |
| Glucocorticoid receptor binding | + | 0.7563 | 75.63% |
| Aromatase binding | + | 0.7504 | 75.04% |
| PPAR gamma | + | 0.5836 | 58.36% |
| Honey bee toxicity | - | 0.8250 | 82.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 | 98.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.64% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.40% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.19% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.00% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.88% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.25% | 94.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.10% | 91.49% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.03% | 95.62% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 84.69% | 98.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.06% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.05% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.57% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72981066 |
| LOTUS | LTS0198108 |
| wikiData | Q104200149 |