(13aS)-3,4,5,6-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
| Internal ID | 0736d3bb-3491-44b9-8390-c04b631d5ea5 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | (13aS)-3,4,5,6-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine |
| SMILES (Canonical) | COC1=C(C2=C3C(=C4CN5CCCC5CC4=C2C=C1)C=CC(=C3OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C2=C3C(=C4CN5CCC[C@H]5CC4=C2C=C1)C=CC(=C3OC)OC)OC |
| InChI | InChI=1S/C24H27NO4/c1-26-19-9-7-15-17-12-14-6-5-11-25(14)13-18(17)16-8-10-20(27-2)24(29-4)22(16)21(15)23(19)28-3/h7-10,14H,5-6,11-13H2,1-4H3/t14-/m0/s1 |
| InChI Key | FAGLRYVRVBPJIP-AWEZNQCLSA-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) | 40.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (13aS)-3,4,5,6-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine](https://plantaedb.com/storage/docs/compounds/2023/11/13as-3456-tetramethoxy-911121313a14-hexahydrophenanthro910-findolizine.jpg "2D Structure of (13aS)-3,4,5,6-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.8677 | 86.77% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6781 | 67.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9503 | 95.03% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9689 | 96.89% |
| P-glycoprotein inhibitior | + | 0.7552 | 75.52% |
| P-glycoprotein substrate | - | 0.5225 | 52.25% |
| CYP3A4 substrate | + | 0.5251 | 52.51% |
| CYP2C9 substrate | + | 0.7753 | 77.53% |
| CYP2D6 substrate | + | 0.8760 | 87.60% |
| CYP3A4 inhibition | - | 0.6899 | 68.99% |
| CYP2C9 inhibition | - | 0.8623 | 86.23% |
| CYP2C19 inhibition | - | 0.6183 | 61.83% |
| CYP2D6 inhibition | + | 0.8636 | 86.36% |
| CYP1A2 inhibition | + | 0.5748 | 57.48% |
| CYP2C8 inhibition | - | 0.6930 | 69.30% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6122 | 61.22% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9094 | 90.94% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | II | 0.7389 | 73.89% |
| Estrogen receptor binding | + | 0.7448 | 74.48% |
| Androgen receptor binding | + | 0.6413 | 64.13% |
| Thyroid receptor binding | + | 0.5312 | 53.12% |
| Glucocorticoid receptor binding | + | 0.7630 | 76.30% |
| Aromatase binding | + | 0.5209 | 52.09% |
| PPAR gamma | - | 0.5080 | 50.80% |
| Honey bee toxicity | - | 0.9169 | 91.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7109 | 71.09% |
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 | 95.28% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.39% | 89.62% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.24% | 95.12% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 92.46% | 88.48% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 91.93% | 91.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 90.02% | 90.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.40% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.73% | 93.99% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.68% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.33% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.02% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.60% | 82.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.55% | 92.98% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.32% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124355999 |
| LOTUS | LTS0223691 |
| wikiData | Q104992247 |