9,26-Bis(carboxymethyl)-25-methoxycarbonyl-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontane-8-carboxylic acid
| Internal ID | 177d6d19-58d0-464d-88f0-f0595664e31f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 9,26-bis(carboxymethyl)-25-methoxycarbonyl-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontane-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H62O14/c1-24-10-12-30-41(4)15-8-16-42(30,5)28(24)20-54-34(36(48)49)26(18-32(44)45)37(50)56-22-40(3)14-9-17-43(6)29(25(2)11-13-31(40)43)21-55-35(39(52)53-7)27(19-33(46)47)38(51)57-23-41/h26-31,34-35H,1-2,8-23H2,3-7H3,(H,44,45)(H,46,47)(H,48,49) |
| InChI Key | DEIWBIIKGZEKCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H62O14 |
| Molecular Weight | 802.90 g/mol |
| Exact Mass | 802.41395665 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 9,26-Bis(carboxymethyl)-25-methoxycarbonyl-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontane-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/aceb4a00-8654-11ee-924f-ddf3f010ad8c.jpg "2D Structure of 9,26-Bis(carboxymethyl)-25-methoxycarbonyl-13,17,30,34-tetramethyl-4,21-dimethylidene-10,27-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontane-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9054 | 90.54% |
| Caco-2 | - | 0.8465 | 84.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7721 | 77.21% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.8058 | 80.58% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6271 | 62.71% |
| BSEP inhibitior | + | 0.8535 | 85.35% |
| P-glycoprotein inhibitior | + | 0.7668 | 76.68% |
| P-glycoprotein substrate | - | 0.5699 | 56.99% |
| CYP3A4 substrate | + | 0.6773 | 67.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.6874 | 68.74% |
| CYP2C9 inhibition | - | 0.9181 | 91.81% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.8603 | 86.03% |
| CYP2C8 inhibition | + | 0.5582 | 55.82% |
| CYP inhibitory promiscuity | - | 0.9622 | 96.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5229 | 52.29% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4287 | 42.87% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6097 | 60.97% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8282 | 82.82% |
| Acute Oral Toxicity (c) | III | 0.5233 | 52.33% |
| Estrogen receptor binding | + | 0.7665 | 76.65% |
| Androgen receptor binding | + | 0.7729 | 77.29% |
| Thyroid receptor binding | - | 0.5278 | 52.78% |
| Glucocorticoid receptor binding | + | 0.7384 | 73.84% |
| Aromatase binding | + | 0.6415 | 64.15% |
| PPAR gamma | + | 0.6910 | 69.10% |
| Honey bee toxicity | - | 0.7938 | 79.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 | 97.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.20% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.67% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.82% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.15% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.87% | 94.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.81% | 98.10% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.22% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.64% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.78% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.50% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.68% | 95.50% |
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 | 162993966 |
| LOTUS | LTS0119424 |
| wikiData | Q103818308 |