(13aS,14S)-4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol
| Internal ID | b2e37b18-8bf2-4f5c-9161-469187b5ea61 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | (13aS,14S)-4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO5/c1-27-18-9-13-14(10-19(18)28-2)21-12(6-7-17(25)23(21)29-3)20-15(13)11-24-8-4-5-16(24)22(20)26/h6-7,9-10,16,22,25-26H,4-5,8,11H2,1-3H3/t16-,22+/m0/s1 |
| InChI Key | GVWLJQGOAKYOBK-KSFYIVLOSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C23H25NO5 |
| Molecular Weight | 395.40 g/mol |
| Exact Mass | 395.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (13aS,14S)-4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/13as14s-467-trimethoxy-911121313a14-hexahydrophenanthro910-findolizine-314-diol.jpg "2D Structure of (13aS,14S)-4,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8859 | 88.59% |
| Caco-2 | + | 0.7749 | 77.49% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7868 | 78.68% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9313 | 93.13% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9078 | 90.78% |
| P-glycoprotein inhibitior | - | 0.4694 | 46.94% |
| P-glycoprotein substrate | + | 0.5229 | 52.29% |
| CYP3A4 substrate | + | 0.5601 | 56.01% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | + | 0.8055 | 80.55% |
| CYP3A4 inhibition | - | 0.8094 | 80.94% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | - | 0.5383 | 53.83% |
| CYP2D6 inhibition | + | 0.8350 | 83.50% |
| CYP1A2 inhibition | + | 0.7052 | 70.52% |
| CYP2C8 inhibition | + | 0.4740 | 47.40% |
| CYP inhibitory promiscuity | - | 0.6656 | 66.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7671 | 76.71% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8851 | 88.51% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7864 | 78.64% |
| Acute Oral Toxicity (c) | II | 0.5898 | 58.98% |
| Estrogen receptor binding | + | 0.7099 | 70.99% |
| Androgen receptor binding | + | 0.6304 | 63.04% |
| Thyroid receptor binding | + | 0.6164 | 61.64% |
| Glucocorticoid receptor binding | + | 0.8046 | 80.46% |
| Aromatase binding | + | 0.5249 | 52.49% |
| PPAR gamma | + | 0.6231 | 62.31% |
| Honey bee toxicity | - | 0.9007 | 90.07% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3630 | 36.30% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.10% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.92% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.71% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 93.01% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.54% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.36% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.85% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.70% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.10% | 89.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 87.83% | 88.48% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.70% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.57% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.21% | 80.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.89% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.32% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.60% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.43% | 99.15% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.42% | 95.12% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 81.17% | 89.32% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.59% | 90.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.08% | 82.38% |
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 | 9800823 |
| LOTUS | LTS0259685 |
| wikiData | Q105021900 |