10,12,24,26,38,40-Hexahydroxy-4,16,20,30,34-pentamethyl-3,15,19,29,33-pentaoxatetracyclo[34.4.0.08,13.022,27]tetraconta-1(36),8(13),9,11,22(27),23,25,37,39-nonaene-2,6,14,18,28,32-hexone
| Internal ID | e8ad5624-7340-4755-aed2-11e3f2a43925 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 10,12,24,26,38,40-hexahydroxy-4,16,20,30,34-pentamethyl-3,15,19,29,33-pentaoxatetracyclo[34.4.0.08,13.022,27]tetraconta-1(36),8(13),9,11,22(27),23,25,37,39-nonaene-2,6,14,18,28,32-hexone |
| SMILES (Canonical) | CC1CC(=O)CC2=C(C(=CC(=C2)O)O)C(=O)OC(CC(=O)OC(CC3=C(C(=CC(=C3)O)O)C(=O)OC(CC(=O)OC(CC4=C(C(=CC(=C4)O)O)C(=O)O1)C)C)C)C |
| SMILES (Isomeric) | CC1CC(=O)CC2=C(C(=CC(=C2)O)O)C(=O)OC(CC(=O)OC(CC3=C(C(=CC(=C3)O)O)C(=O)OC(CC(=O)OC(CC4=C(C(=CC(=C4)O)O)C(=O)O1)C)C)C)C |
| InChI | InChI=1S/C40H44O17/c1-18-6-23-11-27(42)15-30(45)35(23)38(50)55-20(3)8-26(41)13-25-14-29(44)17-32(47)37(25)40(52)57-22(5)10-34(49)54-19(2)7-24-12-28(43)16-31(46)36(24)39(51)56-21(4)9-33(48)53-18/h11-12,14-22,42-47H,6-10,13H2,1-5H3 |
| InChI Key | MCACFWNEDBOSRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H44O17 |
| Molecular Weight | 796.80 g/mol |
| Exact Mass | 796.25784993 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10,12,24,26,38,40-Hexahydroxy-4,16,20,30,34-pentamethyl-3,15,19,29,33-pentaoxatetracyclo[34.4.0.08,13.022,27]tetraconta-1(36),8(13),9,11,22(27),23,25,37,39-nonaene-2,6,14,18,28,32-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/efe38380-82f8-11ee-9af9-ebc40496eccd.jpg "2D Structure of 10,12,24,26,38,40-Hexahydroxy-4,16,20,30,34-pentamethyl-3,15,19,29,33-pentaoxatetracyclo[34.4.0.08,13.022,27]tetraconta-1(36),8(13),9,11,22(27),23,25,37,39-nonaene-2,6,14,18,28,32-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8056 | 80.56% |
| Caco-2 | - | 0.8250 | 82.50% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7343 | 73.43% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.8784 | 87.84% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9440 | 94.40% |
| P-glycoprotein inhibitior | + | 0.7880 | 78.80% |
| P-glycoprotein substrate | - | 0.8511 | 85.11% |
| CYP3A4 substrate | + | 0.5421 | 54.21% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.6815 | 68.15% |
| CYP2C9 inhibition | - | 0.6524 | 65.24% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | - | 0.7153 | 71.53% |
| CYP2C8 inhibition | - | 0.7451 | 74.51% |
| CYP inhibitory promiscuity | - | 0.8903 | 89.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8754 | 87.54% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8198 | 81.98% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7073 | 70.73% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5822 | 58.22% |
| Acute Oral Toxicity (c) | III | 0.4436 | 44.36% |
| Estrogen receptor binding | + | 0.7666 | 76.66% |
| Androgen receptor binding | + | 0.7241 | 72.41% |
| Thyroid receptor binding | + | 0.5481 | 54.81% |
| Glucocorticoid receptor binding | + | 0.7453 | 74.53% |
| Aromatase binding | + | 0.5841 | 58.41% |
| PPAR gamma | + | 0.6459 | 64.59% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 97.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.33% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.94% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.83% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.67% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.52% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.96% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 156023532 |
| LOTUS | LTS0013978 |
| wikiData | Q104171550 |