3,6,7-Trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-5,14-diol
| Internal ID | 492969b3-91fe-473d-bfbb-c900bddc319e |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-5,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO5/c1-27-12-6-7-13-14(9-12)20-15(10-18(28-2)23(29-3)22(20)26)16-11-24-8-4-5-17(24)21(25)19(13)16/h6-7,9-10,17,21,25-26H,4-5,8,11H2,1-3H3 |
| InChI Key | UFVLDMKDEPPHDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25NO5 |
| Molecular Weight | 395.40 g/mol |
| Exact Mass | 395.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,6,7-Trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-5,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/367-trimethoxy-911121313a14-hexahydrophenanthro109-findolizine-514-diol.jpg "2D Structure of 3,6,7-Trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-5,14-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8897 | 88.97% |
| Caco-2 | + | 0.7951 | 79.51% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7498 | 74.98% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9446 | 94.46% |
| P-glycoprotein inhibitior | + | 0.6926 | 69.26% |
| P-glycoprotein substrate | + | 0.6255 | 62.55% |
| CYP3A4 substrate | + | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | + | 0.8055 | 80.55% |
| CYP3A4 inhibition | - | 0.9095 | 90.95% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.7200 | 72.00% |
| CYP2D6 inhibition | + | 0.7249 | 72.49% |
| CYP1A2 inhibition | + | 0.5907 | 59.07% |
| CYP2C8 inhibition | + | 0.5373 | 53.73% |
| CYP inhibitory promiscuity | - | 0.7681 | 76.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6331 | 63.31% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9681 | 96.81% |
| Skin irritation | - | 0.7669 | 76.69% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3654 | 36.54% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8864 | 88.64% |
| Acute Oral Toxicity (c) | II | 0.5745 | 57.45% |
| Estrogen receptor binding | + | 0.6600 | 66.00% |
| Androgen receptor binding | + | 0.6408 | 64.08% |
| Thyroid receptor binding | + | 0.6851 | 68.51% |
| Glucocorticoid receptor binding | + | 0.7305 | 73.05% |
| Aromatase binding | + | 0.5623 | 56.23% |
| PPAR gamma | - | 0.5922 | 59.22% |
| Honey bee toxicity | - | 0.8888 | 88.88% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6951 | 69.51% |
| Fish aquatic toxicity | - | 0.3915 | 39.15% |
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 | 98.36% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.51% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 93.57% | 88.48% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.32% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.84% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.99% | 91.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.68% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.40% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.35% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.79% | 90.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.66% | 99.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 85.12% | 95.12% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.09% | 92.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.06% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.48% | 89.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.09% | 96.43% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.89% | 99.15% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.03% | 91.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.81% | 82.38% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.33% | 95.56% |
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 | 13942813 |
| LOTUS | LTS0062602 |
| wikiData | Q105272167 |