21-Acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
| Internal ID | edf54243-0af0-45ab-956e-fc3c49a382e7 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | 21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione |
| SMILES (Canonical) | CC1CC23C(C(=C4C(=O)C=C(C5=C6C(=CC(=O)C7=C6C(=C(C(=C7O)OC)C(O1)(O2)C(=O)C)C3=C54)OC)OC)O)OC |
| SMILES (Isomeric) | CC1CC23C(C(=C4C(=O)C=C(C5=C6C(=CC(=O)C7=C6C(=C(C(=C7O)OC)C(O1)(O2)C(=O)C)C3=C54)OC)OC)O)OC |
| InChI | InChI=1S/C30H26O11/c1-10-9-29-23-21-17(26(35)28(29)39-6)13(33)8-15(37-4)19(21)18-14(36-3)7-12(32)16-20(18)22(23)24(27(38-5)25(16)34)30(40-10,41-29)11(2)31/h7-8,10,28,34-35H,9H2,1-6H3 |
| InChI Key | LOLQXQJJVXNMQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H26O11 |
| Molecular Weight | 562.50 g/mol |
| Exact Mass | 562.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 21-Acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/181f2730-8564-11ee-a7ea-c10906541cc5.jpg "2D Structure of 21-Acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9400 | 94.00% |
| Caco-2 | - | 0.5860 | 58.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6707 | 67.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8546 | 85.46% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9216 | 92.16% |
| P-glycoprotein inhibitior | + | 0.7578 | 75.78% |
| P-glycoprotein substrate | - | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6845 | 68.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.7799 | 77.99% |
| CYP2C9 inhibition | - | 0.7290 | 72.90% |
| CYP2C19 inhibition | - | 0.7402 | 74.02% |
| CYP2D6 inhibition | - | 0.8398 | 83.98% |
| CYP1A2 inhibition | - | 0.6687 | 66.87% |
| CYP2C8 inhibition | + | 0.6737 | 67.37% |
| CYP inhibitory promiscuity | - | 0.6772 | 67.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5502 | 55.02% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8112 | 81.12% |
| Skin irritation | - | 0.7160 | 71.60% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.6509 | 65.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6635 | 66.35% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5080 | 50.80% |
| skin sensitisation | - | 0.8078 | 80.78% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7441 | 74.41% |
| Acute Oral Toxicity (c) | I | 0.6083 | 60.83% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.6834 | 68.34% |
| Thyroid receptor binding | - | 0.4942 | 49.42% |
| Glucocorticoid receptor binding | + | 0.7693 | 76.93% |
| Aromatase binding | + | 0.6360 | 63.60% |
| PPAR gamma | + | 0.7831 | 78.31% |
| Honey bee toxicity | - | 0.7125 | 71.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 | 98.92% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.91% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.08% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.88% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.25% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.53% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.85% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.84% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.02% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.59% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.55% | 92.68% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.59% | 94.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.50% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162932749 |
| LOTUS | LTS0164998 |
| wikiData | Q104171163 |