5-(3,4'-dihydroxy-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)pentanoic acid
| Internal ID | dcfb731c-4ff4-4d1a-aef2-4d9e7515336a |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-(3,4'-dihydroxy-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)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO6/c1-16-8-9-21-26(2,3)22(31)10-11-27(21,4)28(16)14-18-20(30)13-17-19(24(18)35-28)15-29(25(17)34)12-6-5-7-23(32)33/h13,16,21-22,30-31H,5-12,14-15H2,1-4H3,(H,32,33) |
| InChI Key | OPCQWQMQPFYESC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H39NO6 |
| Molecular Weight | 485.60 g/mol |
| Exact Mass | 485.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| AKOS040737946 |
![2D Structure of 5-(3,4'-dihydroxy-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)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5d947850-8654-11ee-ae93-e37f0228757b.jpg "2D Structure of 5-(3,4'-dihydroxy-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)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | - | 0.6269 | 62.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5042 | 50.42% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8416 | 84.16% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9136 | 91.36% |
| P-glycoprotein inhibitior | - | 0.4599 | 45.99% |
| P-glycoprotein substrate | + | 0.5139 | 51.39% |
| CYP3A4 substrate | + | 0.6931 | 69.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8327 | 83.27% |
| CYP3A4 inhibition | + | 0.6521 | 65.21% |
| CYP2C9 inhibition | - | 0.8429 | 84.29% |
| CYP2C19 inhibition | - | 0.6136 | 61.36% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.9076 | 90.76% |
| CYP2C8 inhibition | + | 0.5132 | 51.32% |
| CYP inhibitory promiscuity | - | 0.8991 | 89.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5022 | 50.22% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | - | 0.8232 | 82.32% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6420 | 64.20% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6358 | 63.58% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8722 | 87.22% |
| Acute Oral Toxicity (c) | III | 0.6272 | 62.72% |
| Estrogen receptor binding | + | 0.7408 | 74.08% |
| Androgen receptor binding | + | 0.7050 | 70.50% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7430 | 74.30% |
| Aromatase binding | + | 0.6970 | 69.70% |
| PPAR gamma | + | 0.6203 | 62.03% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9693 | 96.93% |
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 | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.17% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.22% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.81% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.18% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.26% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.79% | 96.77% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.88% | 98.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.25% | 86.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.01% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129008925 |
| LOTUS | LTS0104942 |
| wikiData | Q104193582 |