3,4,6,7-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol
| Internal ID | 8263f8dc-30cb-498b-b4ce-a3d277fb62df |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | 3,4,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO5/c1-27-18-8-7-14-15-10-13-6-5-9-25(13)12-17(15)16-11-19(28-2)24(30-4)22(26)20(16)21(14)23(18)29-3/h7-8,11,13,26H,5-6,9-10,12H2,1-4H3 |
| InChI Key | IUTOEIPYJNFBLC-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 | 4.40 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,4,6,7-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3467-tetramethoxy-911121313a14-hexahydrophenanthro109-findolizin-5-ol.jpg "2D Structure of 3,4,6,7-Tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9679 | 96.79% |
| Caco-2 | + | 0.8139 | 81.39% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7125 | 71.25% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8914 | 89.14% |
| P-glycoprotein inhibitior | - | 0.4528 | 45.28% |
| P-glycoprotein substrate | + | 0.5842 | 58.42% |
| CYP3A4 substrate | + | 0.5945 | 59.45% |
| CYP2C9 substrate | + | 0.7825 | 78.25% |
| CYP2D6 substrate | + | 0.8432 | 84.32% |
| CYP3A4 inhibition | - | 0.8542 | 85.42% |
| CYP2C9 inhibition | - | 0.9213 | 92.13% |
| CYP2C19 inhibition | - | 0.7837 | 78.37% |
| CYP2D6 inhibition | + | 0.7663 | 76.63% |
| CYP1A2 inhibition | + | 0.5472 | 54.72% |
| CYP2C8 inhibition | + | 0.6442 | 64.42% |
| CYP inhibitory promiscuity | - | 0.7527 | 75.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6202 | 62.02% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9520 | 95.20% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7842 | 78.42% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8594 | 85.94% |
| Acute Oral Toxicity (c) | II | 0.6564 | 65.64% |
| Estrogen receptor binding | + | 0.8331 | 83.31% |
| Androgen receptor binding | + | 0.5833 | 58.33% |
| Thyroid receptor binding | + | 0.6621 | 66.21% |
| Glucocorticoid receptor binding | + | 0.8173 | 81.73% |
| Aromatase binding | + | 0.6274 | 62.74% |
| PPAR gamma | + | 0.5912 | 59.12% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7051 | 70.51% |
| Fish aquatic toxicity | - | 0.3875 | 38.75% |
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 |
|---|---|---|---|---|
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.36% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 95.35% | 88.48% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.94% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.18% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 90.97% | 95.12% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.81% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.25% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.11% | 91.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.61% | 90.95% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 87.57% | 91.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.83% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.70% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.60% | 93.99% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.45% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.13% | 90.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.01% | 82.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.29% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.84% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15627987 |
| LOTUS | LTS0250960 |
| wikiData | Q105120827 |