6,10,12,24,26,38,40-Heptahydroxy-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-2,14,18,28,32-pentone
| Internal ID | feecf1f1-273b-4806-9022-cb5bd7c9ec6b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 6,10,12,24,26,38,40-heptahydroxy-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-2,14,18,28,32-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H46O17/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/h11-12,14-22,26,41-47H,6-10,13H2,1-5H3 |
| InChI Key | MZOGTSLLZCHVTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46O17 |
| Molecular Weight | 798.80 g/mol |
| Exact Mass | 798.27349999 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,10,12,24,26,38,40-Heptahydroxy-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-2,14,18,28,32-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/320fb580-878a-11ee-b4b8-13f48cdb2cdc.jpg "2D Structure of 6,10,12,24,26,38,40-Heptahydroxy-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-2,14,18,28,32-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8500 | 85.00% |
| Caco-2 | - | 0.8311 | 83.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6627 | 66.27% |
| OATP2B1 inhibitior | + | 0.5711 | 57.11% |
| OATP1B1 inhibitior | + | 0.8448 | 84.48% |
| OATP1B3 inhibitior | + | 0.8713 | 87.13% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9229 | 92.29% |
| P-glycoprotein inhibitior | + | 0.7740 | 77.40% |
| P-glycoprotein substrate | - | 0.7991 | 79.91% |
| CYP3A4 substrate | + | 0.5505 | 55.05% |
| CYP2C9 substrate | + | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8441 | 84.41% |
| CYP3A4 inhibition | - | 0.6895 | 68.95% |
| CYP2C9 inhibition | - | 0.7624 | 76.24% |
| CYP2C19 inhibition | - | 0.9150 | 91.50% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.7727 | 77.27% |
| CYP2C8 inhibition | - | 0.6997 | 69.97% |
| CYP inhibitory promiscuity | - | 0.9376 | 93.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.7677 | 76.77% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7988 | 79.88% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6541 | 65.41% |
| skin sensitisation | - | 0.8704 | 87.04% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6197 | 61.97% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6079 | 60.79% |
| Acute Oral Toxicity (c) | III | 0.4559 | 45.59% |
| Estrogen receptor binding | + | 0.7629 | 76.29% |
| Androgen receptor binding | + | 0.7628 | 76.28% |
| Thyroid receptor binding | + | 0.5469 | 54.69% |
| Glucocorticoid receptor binding | + | 0.7387 | 73.87% |
| Aromatase binding | + | 0.5883 | 58.83% |
| PPAR gamma | + | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.8682 | 86.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 | 98.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.08% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.34% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.12% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.53% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.48% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.15% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.11% | 94.45% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.73% | 96.12% |
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 | 78168220 |
| LOTUS | LTS0087932 |
| wikiData | Q104172203 |