5-Acetyl-8,23-dihydroxy-7,12,19,24-tetramethoxy-3-methyl-4-oxaheptacyclo[14.8.0.01,5.06,15.09,14.013,18.017,22]tetracosa-6(15),7,9(14),11,13(18),16,19,22-octaene-10,21-dione
| Internal ID | 9df14408-73c3-4332-b246-0e8685f6d50b |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | 5-acetyl-8,23-dihydroxy-7,12,19,24-tetramethoxy-3-methyl-4-oxaheptacyclo[14.8.0.01,5.06,15.09,14.013,18.017,22]tetracosa-6(15),7,9(14),11,13(18),16,19,22-octaene-10,21-dione |
| SMILES (Canonical) | CC1CC23C(C(=C4C(=O)C=C(C5=C6C(=CC(=O)C7=C6C(=C(C2(O1)C(=O)C)C(=C7O)OC)C3=C54)OC)OC)O)OC |
| SMILES (Isomeric) | CC1CC23C(C(=C4C(=O)C=C(C5=C6C(=CC(=O)C7=C6C(=C(C2(O1)C(=O)C)C(=C7O)OC)C3=C54)OC)OC)O)OC |
| InChI | InChI=1S/C30H26O10/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(29,40-10)11(2)31/h7-8,10,28,34-35H,9H2,1-6H3 |
| InChI Key | PBRJZUIAKJICQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H26O10 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-Acetyl-8,23-dihydroxy-7,12,19,24-tetramethoxy-3-methyl-4-oxaheptacyclo[14.8.0.01,5.06,15.09,14.013,18.017,22]tetracosa-6(15),7,9(14),11,13(18),16,19,22-octaene-10,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d5cbc110-85c2-11ee-9fe4-d3b308f39e6f.jpg "2D Structure of 5-Acetyl-8,23-dihydroxy-7,12,19,24-tetramethoxy-3-methyl-4-oxaheptacyclo[14.8.0.01,5.06,15.09,14.013,18.017,22]tetracosa-6(15),7,9(14),11,13(18),16,19,22-octaene-10,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.5239 | 52.39% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7076 | 70.76% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8775 | 87.75% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | - | 0.5420 | 54.20% |
| CYP3A4 substrate | + | 0.6793 | 67.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8309 | 83.09% |
| CYP3A4 inhibition | - | 0.6451 | 64.51% |
| CYP2C9 inhibition | + | 0.5353 | 53.53% |
| CYP2C19 inhibition | - | 0.6360 | 63.60% |
| CYP2D6 inhibition | - | 0.8345 | 83.45% |
| CYP1A2 inhibition | + | 0.6969 | 69.69% |
| CYP2C8 inhibition | + | 0.6829 | 68.29% |
| CYP inhibitory promiscuity | + | 0.7293 | 72.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Danger | 0.4930 | 49.30% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8198 | 81.98% |
| Skin irritation | - | 0.7261 | 72.61% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.6909 | 69.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5559 | 55.59% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5223 | 52.23% |
| skin sensitisation | - | 0.7866 | 78.66% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6626 | 66.26% |
| Acute Oral Toxicity (c) | I | 0.3624 | 36.24% |
| Estrogen receptor binding | + | 0.8294 | 82.94% |
| Androgen receptor binding | + | 0.6995 | 69.95% |
| Thyroid receptor binding | + | 0.5563 | 55.63% |
| Glucocorticoid receptor binding | + | 0.7589 | 75.89% |
| Aromatase binding | + | 0.5697 | 56.97% |
| PPAR gamma | + | 0.7630 | 76.30% |
| Honey bee toxicity | - | 0.6642 | 66.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.83% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.28% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.14% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.18% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.81% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.85% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.70% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.02% | 96.77% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.01% | 94.42% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.72% | 96.00% |
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 | 136207807 |
| LOTUS | LTS0064117 |
| wikiData | Q104194227 |