12-Acetyl-9,15-dihydroxy-13-(2-hydroxypropyl)-5,10,14,19-tetramethoxyhexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4(20),5,9,15,18-octaene-7,17-dione
| Internal ID | c02d9c82-87f7-44be-9a0d-13e8558af83c |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | 12-acetyl-9,15-dihydroxy-13-(2-hydroxypropyl)-5,10,14,19-tetramethoxyhexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4(20),5,9,15,18-octaene-7,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H28O10/c1-10(31)9-30-24(11(2)32)23-22-20-16(26(35)28(23)39-5)12(33)7-14(37-3)18(20)19-15(38-4)8-13(34)17(21(19)25(22)30)27(36)29(30)40-6/h7-8,10,24,29,31,35-36H,9H2,1-6H3 |
| InChI Key | QKTMSQABFALFDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H28O10 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 12-Acetyl-9,15-dihydroxy-13-(2-hydroxypropyl)-5,10,14,19-tetramethoxyhexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4(20),5,9,15,18-octaene-7,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/216136c0-864f-11ee-ab0d-0f6e445790f6.jpg "2D Structure of 12-Acetyl-9,15-dihydroxy-13-(2-hydroxypropyl)-5,10,14,19-tetramethoxyhexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(21),2(11),3(8),4(20),5,9,15,18-octaene-7,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.5414 | 54.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7216 | 72.16% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7150 | 71.50% |
| P-glycoprotein inhibitior | + | 0.6648 | 66.48% |
| P-glycoprotein substrate | + | 0.5452 | 54.52% |
| CYP3A4 substrate | + | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.7042 | 70.42% |
| CYP2C9 inhibition | - | 0.5834 | 58.34% |
| CYP2C19 inhibition | - | 0.5574 | 55.74% |
| CYP2D6 inhibition | - | 0.8135 | 81.35% |
| CYP1A2 inhibition | + | 0.5823 | 58.23% |
| CYP2C8 inhibition | + | 0.5847 | 58.47% |
| CYP inhibitory promiscuity | + | 0.5218 | 52.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5162 | 51.62% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8258 | 82.58% |
| Skin irritation | - | 0.6853 | 68.53% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | + | 0.6546 | 65.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5472 | 54.72% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7727 | 77.27% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6668 | 66.68% |
| Acute Oral Toxicity (c) | III | 0.3553 | 35.53% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.6662 | 66.62% |
| Thyroid receptor binding | - | 0.5079 | 50.79% |
| Glucocorticoid receptor binding | + | 0.7271 | 72.71% |
| Aromatase binding | - | 0.5099 | 50.99% |
| PPAR gamma | + | 0.7975 | 79.75% |
| Honey bee toxicity | - | 0.6895 | 68.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 98.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.27% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.90% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.10% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.41% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.40% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.02% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.31% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.79% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.35% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.26% | 90.00% |
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 | 136207815 |
| LOTUS | LTS0062329 |
| wikiData | Q104195921 |