2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-ol
| Internal ID | d91a3afb-090e-4744-9543-a37a3585b9c9 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | 2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO5/c1-27-20-8-14-15-9-21(28-2)23(30-4)11-17(15)19-13-25-7-5-6-24(25,26)12-18(19)16(14)10-22(20)29-3/h8-11,26H,5-7,12-13H2,1-4H3 |
| InChI Key | LFODCKPGVPYOQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO5 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2367-tetramethoxy-11121314-tetrahydro-9h-phenanthro910-findolizin-13a-ol.jpg "2D Structure of 2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9448 | 94.48% |
| Caco-2 | + | 0.7853 | 78.53% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5099 | 50.99% |
| BSEP inhibitior | + | 0.9109 | 91.09% |
| P-glycoprotein inhibitior | + | 0.6325 | 63.25% |
| P-glycoprotein substrate | - | 0.6566 | 65.66% |
| CYP3A4 substrate | + | 0.5392 | 53.92% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.4880 | 48.80% |
| CYP3A4 inhibition | - | 0.7231 | 72.31% |
| CYP2C9 inhibition | - | 0.7905 | 79.05% |
| CYP2C19 inhibition | - | 0.6590 | 65.90% |
| CYP2D6 inhibition | - | 0.5379 | 53.79% |
| CYP1A2 inhibition | - | 0.7414 | 74.14% |
| CYP2C8 inhibition | - | 0.8851 | 88.51% |
| CYP inhibitory promiscuity | - | 0.8497 | 84.97% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6387 | 63.87% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8438 | 84.38% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7594 | 75.94% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5530 | 55.30% |
| skin sensitisation | - | 0.8933 | 89.33% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8492 | 84.92% |
| Acute Oral Toxicity (c) | II | 0.4949 | 49.49% |
| Estrogen receptor binding | + | 0.8922 | 89.22% |
| Androgen receptor binding | + | 0.6234 | 62.34% |
| Thyroid receptor binding | + | 0.7314 | 73.14% |
| Glucocorticoid receptor binding | + | 0.8101 | 81.01% |
| Aromatase binding | + | 0.7678 | 76.78% |
| PPAR gamma | + | 0.5427 | 54.27% |
| Honey bee toxicity | - | 0.8825 | 88.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5251 | 52.51% |
| Fish aquatic toxicity | - | 0.5713 | 57.13% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.26% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.94% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.59% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.00% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.64% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.49% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.93% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.81% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.91% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.81% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.39% | 90.24% |
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 | 163023103 |
| LOTUS | LTS0161305 |
| wikiData | Q105151099 |