2,8,35-Trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.03,20.04,18.05,17.07,15.09,13.024,38.025,37.027,36.029,34]nonatriaconta-1(22),2,7(15),8,10,13,20,27(36),28,31,34-undecaene-6,33,39-trione
| Internal ID | 065d1af3-abca-4663-8425-1cc3c53d536d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > Furanochromones |
| IUPAC Name | 2,8,35-trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.03,20.04,18.05,17.07,15.09,13.024,38.025,37.027,36.029,34]nonatriaconta-1(22),2,7(15),8,10,13,20,27(36),28,31,34-undecaene-6,33,39-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H30O12/c1-13-9-15(40)22-17(47-13)11-18-23(34(22)44-5)27-30-32(42)26-21(51-39(30,3)36(27)48-18)12-19-24(35(26)45-6)28-29-31(41)25-20(50-38(29,2)37(28)49-19)10-16-14(7-8-46-16)33(25)43-4/h7-12,27-30,36-37H,1-6H3 |
| InChI Key | BLZGPSBKECLGJY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H30O12 |
| Molecular Weight | 690.60 g/mol |
| Exact Mass | 690.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2,8,35-Trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.03,20.04,18.05,17.07,15.09,13.024,38.025,37.027,36.029,34]nonatriaconta-1(22),2,7(15),8,10,13,20,27(36),28,31,34-undecaene-6,33,39-trione](https://plantaedb.com/storage/docs/compounds/2023/11/d3cf87a0-8590-11ee-9354-0b4184d0d35e.jpg "2D Structure of 2,8,35-Trimethoxy-17,24,31-trimethyl-12,16,19,23,26,30-hexaoxaundecacyclo[20.17.0.03,20.04,18.05,17.07,15.09,13.024,38.025,37.027,36.029,34]nonatriaconta-1(22),2,7(15),8,10,13,20,27(36),28,31,34-undecaene-6,33,39-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.8180 | 81.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6566 | 65.66% |
| OATP2B1 inhibitior | - | 0.5591 | 55.91% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8586 | 85.86% |
| P-glycoprotein inhibitior | + | 0.8477 | 84.77% |
| P-glycoprotein substrate | + | 0.5888 | 58.88% |
| CYP3A4 substrate | + | 0.6626 | 66.26% |
| CYP2C9 substrate | + | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8295 | 82.95% |
| CYP3A4 inhibition | + | 0.7116 | 71.16% |
| CYP2C9 inhibition | - | 0.9080 | 90.80% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7462 | 74.62% |
| CYP1A2 inhibition | - | 0.5805 | 58.05% |
| CYP2C8 inhibition | + | 0.6876 | 68.76% |
| CYP inhibitory promiscuity | - | 0.5404 | 54.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.3758 | 37.58% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8629 | 86.29% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8124 | 81.24% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6975 | 69.75% |
| Acute Oral Toxicity (c) | II | 0.5539 | 55.39% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.7811 | 78.11% |
| Thyroid receptor binding | + | 0.5684 | 56.84% |
| Glucocorticoid receptor binding | + | 0.7986 | 79.86% |
| Aromatase binding | + | 0.6693 | 66.93% |
| PPAR gamma | + | 0.7827 | 78.27% |
| Honey bee toxicity | - | 0.6632 | 66.32% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9013 | 90.13% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.90% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.87% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.18% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 91.44% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.10% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.05% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.25% | 97.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.69% | 85.30% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.16% | 94.42% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.12% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.82% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.33% | 96.00% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 81.70% | 92.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.08% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162959975 |
| LOTUS | LTS0272533 |
| wikiData | Q104938278 |