2,3,4,6,7-Pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
| Internal ID | 712eab26-9403-4f90-9584-8023fbb16a6c |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | 2,3,4,6,7-pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C(=C52)OC)OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C(=C52)OC)OC)OC)OC |
| InChI | InChI=1S/C25H29NO5/c1-27-20-10-16-17(11-21(20)28-2)23-18(12-22(29-3)24(30-4)25(23)31-5)15-9-14-7-6-8-26(14)13-19(15)16/h10-12,14H,6-9,13H2,1-5H3 |
| InChI Key | MBPWXIIJEVGZKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H29NO5 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,3,4,6,7-Pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine](https://plantaedb.com/storage/docs/compounds/2023/11/23467-pentamethoxy-911121313a14-hexahydrophenanthro910-findolizine.jpg "2D Structure of 2,3,4,6,7-Pentamethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.8762 | 87.62% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6517 | 65.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | - | 0.4447 | 44.47% |
| P-glycoprotein substrate | + | 0.5617 | 56.17% |
| CYP3A4 substrate | + | 0.5514 | 55.14% |
| CYP2C9 substrate | + | 0.7753 | 77.53% |
| CYP2D6 substrate | + | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.8261 | 82.61% |
| CYP2C9 inhibition | - | 0.9010 | 90.10% |
| CYP2C19 inhibition | - | 0.7637 | 76.37% |
| CYP2D6 inhibition | + | 0.7555 | 75.55% |
| CYP1A2 inhibition | + | 0.5382 | 53.82% |
| CYP2C8 inhibition | - | 0.6299 | 62.99% |
| CYP inhibitory promiscuity | - | 0.6076 | 60.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.7988 | 79.88% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8667 | 86.67% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7311 | 73.11% |
| Acute Oral Toxicity (c) | II | 0.7246 | 72.46% |
| Estrogen receptor binding | + | 0.8217 | 82.17% |
| Androgen receptor binding | - | 0.5103 | 51.03% |
| Thyroid receptor binding | + | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.8179 | 81.79% |
| Aromatase binding | + | 0.5987 | 59.87% |
| PPAR gamma | + | 0.5424 | 54.24% |
| Honey bee toxicity | - | 0.8572 | 85.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.6858 | 68.58% |
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 |
|---|---|---|---|---|
| CHEMBL5747 | Q92793 | CREB-binding protein | 95.08% | 95.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.69% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.46% | 92.94% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.79% | 99.18% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 92.11% | 88.48% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.91% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.16% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.65% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.48% | 93.99% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.96% | 90.95% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 87.26% | 91.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.55% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 83.95% | 89.32% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.65% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL6031 | Q9H9B1 | Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 | 83.58% | 94.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.40% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.47% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.02% | 96.43% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 80.63% | 95.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.27% | 94.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.17% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46872631 |
| LOTUS | LTS0163340 |
| wikiData | Q105160900 |