(14S)-3,7-dimethoxy-14-methyl-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-4,6-diol
| Internal ID | b5531c7c-ba08-4099-b537-2edd5a7b354d |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthroindolizidines |
| IUPAC Name | (14S)-3,7-dimethoxy-14-methyl-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-4,6-diol |
| SMILES (Canonical) | CC1C2CCCN2CC3=C1C4=C(C5=CC(=C(C=C35)OC)O)C(=C(C=C4)OC)O |
| SMILES (Isomeric) | C[C@@H]1C2CCCN2CC3=C1C4=C(C5=CC(=C(C=C35)OC)O)C(=C(C=C4)OC)O |
| InChI | InChI=1S/C23H25NO4/c1-12-17-5-4-8-24(17)11-16-14-10-20(28-3)18(25)9-15(14)22-13(21(12)16)6-7-19(27-2)23(22)26/h6-7,9-10,12,17,25-26H,4-5,8,11H2,1-3H3/t12-,17?/m1/s1 |
| InChI Key | ASWCGGYYDPIGTF-MTATWXBHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25NO4 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (14S)-3,7-dimethoxy-14-methyl-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-4,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/14s-37-dimethoxy-14-methyl-911121313a14-hexahydrophenanthro109-findolizine-46-diol.jpg "2D Structure of (14S)-3,7-dimethoxy-14-methyl-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-4,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9430 | 94.30% |
| Caco-2 | + | 0.8331 | 83.31% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6505 | 65.05% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7965 | 79.65% |
| P-glycoprotein inhibitior | + | 0.5764 | 57.64% |
| P-glycoprotein substrate | + | 0.6072 | 60.72% |
| CYP3A4 substrate | + | 0.5734 | 57.34% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | + | 0.7968 | 79.68% |
| CYP3A4 inhibition | - | 0.7625 | 76.25% |
| CYP2C9 inhibition | - | 0.9323 | 93.23% |
| CYP2C19 inhibition | - | 0.6953 | 69.53% |
| CYP2D6 inhibition | + | 0.8549 | 85.49% |
| CYP1A2 inhibition | + | 0.5100 | 51.00% |
| CYP2C8 inhibition | + | 0.4891 | 48.91% |
| CYP inhibitory promiscuity | - | 0.7682 | 76.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6437 | 64.37% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | - | 0.7851 | 78.51% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6669 | 66.69% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8593 | 85.93% |
| Acute Oral Toxicity (c) | II | 0.5432 | 54.32% |
| Estrogen receptor binding | + | 0.7259 | 72.59% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | + | 0.6597 | 65.97% |
| Glucocorticoid receptor binding | + | 0.7514 | 75.14% |
| Aromatase binding | + | 0.6427 | 64.27% |
| PPAR gamma | + | 0.6819 | 68.19% |
| Honey bee toxicity | - | 0.9111 | 91.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7977 | 79.77% |
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 | 98.02% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.65% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.62% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.20% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.88% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.62% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.50% | 98.11% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 89.82% | 88.48% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.94% | 93.99% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.87% | 91.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.03% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.42% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.58% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.23% | 82.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.19% | 91.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.35% | 90.24% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.78% | 100.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.10% | 91.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101833781 |
| LOTUS | LTS0222815 |
| wikiData | Q104918138 |