2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol
| Internal ID | a46ba891-2591-4ceb-a916-bb093a58ee10 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroquinolizidines |
| IUPAC Name | 2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C3=C(C(C4CCCCN4C3)O)C5=CC(=C(C=C52)OC)OC |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)C3=C(C(C4CCCCN4C3)O)C5=CC(=C(C=C52)OC)OC |
| InChI | InChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)23-19(15)13-25-9-5-4-6-20(25)24(23)26/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3 |
| InChI Key | KKXLHPYVIGADHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO4 |
| Molecular Weight | 393.50 g/mol |
| Exact Mass | 393.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol](https://plantaedb.com/storage/docs/compounds/2023/11/236-trimethoxy-1112131414a15-hexahydro-9h-phenanthro910-bquinolizin-15-ol.jpg "2D Structure of 2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8645 | 86.45% |
| Caco-2 | + | 0.8512 | 85.12% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7358 | 73.58% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9754 | 97.54% |
| P-glycoprotein inhibitior | + | 0.7581 | 75.81% |
| P-glycoprotein substrate | + | 0.5930 | 59.30% |
| CYP3A4 substrate | + | 0.5532 | 55.32% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | + | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.8128 | 81.28% |
| CYP2C9 inhibition | - | 0.9031 | 90.31% |
| CYP2C19 inhibition | - | 0.6536 | 65.36% |
| CYP2D6 inhibition | + | 0.7566 | 75.66% |
| CYP1A2 inhibition | + | 0.7313 | 73.13% |
| CYP2C8 inhibition | - | 0.7109 | 71.09% |
| CYP inhibitory promiscuity | - | 0.8864 | 88.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9841 | 98.41% |
| Skin irritation | - | 0.7125 | 71.25% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7727 | 77.27% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8958 | 89.58% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7790 | 77.90% |
| Acute Oral Toxicity (c) | II | 0.4681 | 46.81% |
| Estrogen receptor binding | + | 0.6829 | 68.29% |
| Androgen receptor binding | + | 0.6725 | 67.25% |
| Thyroid receptor binding | + | 0.6785 | 67.85% |
| Glucocorticoid receptor binding | + | 0.7645 | 76.45% |
| Aromatase binding | + | 0.6023 | 60.23% |
| PPAR gamma | - | 0.5989 | 59.89% |
| Honey bee toxicity | - | 0.9042 | 90.42% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6751 | 67.51% |
| Fish aquatic toxicity | - | 0.4852 | 48.52% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.89% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.62% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.43% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.11% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.46% | 83.82% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 90.09% | 88.48% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.33% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.28% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.83% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.44% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.54% | 99.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.62% | 96.43% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.27% | 90.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.62% | 91.03% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.51% | 95.12% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.00% | 91.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.87% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21768484 |
| LOTUS | LTS0181250 |
| wikiData | Q105142419 |