(15R)-6-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-24-propan-2-yloctacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione
| Internal ID | 348f698c-4ce2-4b73-bf61-070cb069629c |
| Taxonomy | Benzenoids > Perylenequinones |
| IUPAC Name | (15R)-6-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-24-propan-2-yloctacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione |
| SMILES (Canonical) | CCC1=C(C2=C3C4=C5C6=C(C(=CC(=C6C(C7=C(C=C(C(=C74)C(=O)C3=C1O)O)O)C8=CC=C(C=C8)O)O)O)C(=O)C9=C(C(=C(C2=C59)O)C(C)C)O)O |
| SMILES (Isomeric) | CCC1=C(C2=C3C4=C5C6=C(C(=CC(=C6[C@@H](C7=C(C=C(C(=C74)C(=O)C3=C1O)O)O)C8=CC=C(C=C8)O)O)O)C(=O)C9=C(C(=C(C2=C59)O)C(C)C)O)O |
| InChI | InChI=1S/C40H28O11/c1-4-14-35(46)31-29-27-25-21(15(42)9-17(44)23(25)39(50)33(29)36(14)47)20(12-5-7-13(41)8-6-12)22-16(43)10-18(45)24-26(22)28(27)30-32(31)37(48)19(11(2)3)38(49)34(30)40(24)51/h5-11,20,41-49H,4H2,1-3H3/t20-/m1/s1 |
| InChI Key | CPDZMFXUTRYGFW-HXUWFJFHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H28O11 |
| Molecular Weight | 684.60 g/mol |
| Exact Mass | 684.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.73 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (15R)-6-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-24-propan-2-yloctacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fc3a8150-8482-11ee-a9d8-4f872cc693ff.jpg "2D Structure of (15R)-6-ethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-24-propan-2-yloctacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.8548 | 85.48% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8627 | 86.27% |
| OATP2B1 inhibitior | + | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.7703 | 77.03% |
| OATP1B3 inhibitior | - | 0.3311 | 33.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | + | 0.5918 | 59.18% |
| P-glycoprotein substrate | - | 0.6436 | 64.36% |
| CYP3A4 substrate | + | 0.5404 | 54.04% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.8509 | 85.09% |
| CYP2C9 inhibition | + | 0.5554 | 55.54% |
| CYP2C19 inhibition | - | 0.5374 | 53.74% |
| CYP2D6 inhibition | - | 0.8777 | 87.77% |
| CYP1A2 inhibition | + | 0.6580 | 65.80% |
| CYP2C8 inhibition | + | 0.5482 | 54.82% |
| CYP inhibitory promiscuity | + | 0.5238 | 52.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8296 | 82.96% |
| Carcinogenicity (trinary) | Non-required | 0.6817 | 68.17% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.6916 | 69.16% |
| Skin irritation | - | 0.7760 | 77.60% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8437 | 84.37% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5557 | 55.57% |
| skin sensitisation | - | 0.8036 | 80.36% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7242 | 72.42% |
| Acute Oral Toxicity (c) | III | 0.6819 | 68.19% |
| Estrogen receptor binding | + | 0.8217 | 82.17% |
| Androgen receptor binding | + | 0.8070 | 80.70% |
| Thyroid receptor binding | + | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | + | 0.7157 | 71.57% |
| Aromatase binding | - | 0.5775 | 57.75% |
| PPAR gamma | + | 0.7701 | 77.01% |
| Honey bee toxicity | - | 0.8956 | 89.56% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 97.54% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.86% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.67% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.96% | 97.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.94% | 99.15% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.60% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.85% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.21% | 96.38% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.85% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162948809 |
| LOTUS | LTS0061042 |
| wikiData | Q104967459 |