10-acetyl-9,14,21-trihydroxy-6,12,17,19-tetramethoxy-9-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),6,11,14,16,18,20,22-nonaene-5,13-dione
| Internal ID | 4d2e1e59-bd79-4b33-99d4-c0074080b35e |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 10-acetyl-9,14,21-trihydroxy-6,12,17,19-tetramethoxy-9-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),6,11,14,16,18,20,22-nonaene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H26O10/c1-10(31)25-24-21-17-11(26(33)28(35)29(24)40-6)7-14(37-3)20-15(38-4)9-13(32)19(22(17)20)23-18(21)12(30(25,2)36)8-16(39-5)27(23)34/h7-9,23,25,32,36H,1-6H3,(H,33,35) |
| InChI Key | HDPRGZPJFAJRLO-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) | 149.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10-acetyl-9,14,21-trihydroxy-6,12,17,19-tetramethoxy-9-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),6,11,14,16,18,20,22-nonaene-5,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8f6b5460-8634-11ee-8380-a9b0c6736c53.jpg "2D Structure of 10-acetyl-9,14,21-trihydroxy-6,12,17,19-tetramethoxy-9-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),6,11,14,16,18,20,22-nonaene-5,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.6820 | 68.20% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7757 | 77.57% |
| OATP2B1 inhibitior | - | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8480 | 84.80% |
| P-glycoprotein inhibitior | + | 0.6847 | 68.47% |
| P-glycoprotein substrate | + | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.6463 | 64.63% |
| CYP2C9 inhibition | - | 0.6034 | 60.34% |
| CYP2C19 inhibition | - | 0.5260 | 52.60% |
| CYP2D6 inhibition | - | 0.8091 | 80.91% |
| CYP1A2 inhibition | + | 0.5790 | 57.90% |
| CYP2C8 inhibition | + | 0.6329 | 63.29% |
| CYP inhibitory promiscuity | + | 0.5173 | 51.73% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9017 | 90.17% |
| Carcinogenicity (trinary) | Non-required | 0.5229 | 52.29% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.6535 | 65.35% |
| Skin irritation | - | 0.6912 | 69.12% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5183 | 51.83% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7740 | 77.40% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6525 | 65.25% |
| Acute Oral Toxicity (c) | III | 0.4678 | 46.78% |
| Estrogen receptor binding | + | 0.8365 | 83.65% |
| Androgen receptor binding | + | 0.7115 | 71.15% |
| Thyroid receptor binding | + | 0.5940 | 59.40% |
| Glucocorticoid receptor binding | + | 0.7548 | 75.48% |
| Aromatase binding | - | 0.5119 | 51.19% |
| PPAR gamma | + | 0.6771 | 67.71% |
| Honey bee toxicity | - | 0.7229 | 72.29% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 99.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.41% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.82% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.64% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.29% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.54% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.08% | 92.68% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.90% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.40% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.38% | 99.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.35% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.13% | 98.95% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.58% | 92.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
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 | 5748215 |
| LOTUS | LTS0157897 |
| wikiData | Q82899136 |