2-[[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid
| Internal ID | 71958450-53e4-4f89-b7cc-70a1a6b10b23 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 2-[[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O9/c1-14-7-8-18-23(3,13-33-15(2)25)9-6-10-24(18,4)17(14)12-32-20(21(28)29)16(11-19(26)27)22(30)31-5/h16-18,20H,1,6-13H2,2-5H3,(H,26,27)(H,28,29) |
| InChI Key | PJALVTFZLKENDR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O9 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/92034ad0-85b2-11ee-999d-89ff4471c522.jpg "2D Structure of 2-[[5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxycarbonylpentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9379 | 93.79% |
| Caco-2 | - | 0.6443 | 64.43% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7900 | 79.00% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7114 | 71.14% |
| BSEP inhibitior | + | 0.6338 | 63.38% |
| P-glycoprotein inhibitior | + | 0.5874 | 58.74% |
| P-glycoprotein substrate | - | 0.5702 | 57.02% |
| CYP3A4 substrate | + | 0.6695 | 66.95% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.7181 | 71.81% |
| CYP2C9 inhibition | - | 0.8713 | 87.13% |
| CYP2C19 inhibition | - | 0.8335 | 83.35% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.8273 | 82.73% |
| CYP2C8 inhibition | + | 0.5257 | 52.57% |
| CYP inhibitory promiscuity | - | 0.8892 | 88.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6586 | 65.86% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8721 | 87.21% |
| Skin irritation | - | 0.6088 | 60.88% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5853 | 58.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8128 | 81.28% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7732 | 77.32% |
| Acute Oral Toxicity (c) | III | 0.6199 | 61.99% |
| Estrogen receptor binding | + | 0.7819 | 78.19% |
| Androgen receptor binding | + | 0.7327 | 73.27% |
| Thyroid receptor binding | + | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | + | 0.8296 | 82.96% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.6406 | 64.06% |
| Honey bee toxicity | - | 0.8062 | 80.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.88% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.68% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 91.08% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.63% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.14% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.08% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.90% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.59% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.45% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.65% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.98% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.91% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.66% | 100.00% |
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 | 162968925 |
| LOTUS | LTS0026971 |
| wikiData | Q104194900 |