(14R)-3,6,7-trimethoxy-9,11,12,14-tetrahydrophenanthro[9,10-f]indolizine-4,14-diol
| Internal ID | 21a27a8a-d39b-4442-b8cd-2f7f3af64981 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | (14R)-3,6,7-trimethoxy-9,11,12,14-tetrahydrophenanthro[9,10-f]indolizine-4,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H23NO5/c1-27-17-7-6-12-20(23(17)26)14-10-19(29-3)18(28-2)9-13(14)15-11-24-8-4-5-16(24)22(25)21(12)15/h5-7,9-10,22,25-26H,4,8,11H2,1-3H3/t22-/m0/s1 |
| InChI Key | ZXNMSYXUHREWSY-QFIPXVFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H23NO5 |
| Molecular Weight | 393.40 g/mol |
| Exact Mass | 393.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (14R)-3,6,7-trimethoxy-9,11,12,14-tetrahydrophenanthro[9,10-f]indolizine-4,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/14r-367-trimethoxy-9111214-tetrahydrophenanthro910-findolizine-414-diol.jpg "2D Structure of (14R)-3,6,7-trimethoxy-9,11,12,14-tetrahydrophenanthro[9,10-f]indolizine-4,14-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8967 | 89.67% |
| Caco-2 | + | 0.8314 | 83.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8253 | 82.53% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9508 | 95.08% |
| P-glycoprotein inhibitior | + | 0.7325 | 73.25% |
| P-glycoprotein substrate | + | 0.6619 | 66.19% |
| CYP3A4 substrate | + | 0.5853 | 58.53% |
| CYP2C9 substrate | + | 0.5764 | 57.64% |
| CYP2D6 substrate | + | 0.7521 | 75.21% |
| CYP3A4 inhibition | - | 0.7664 | 76.64% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | + | 0.7605 | 76.05% |
| CYP1A2 inhibition | + | 0.6607 | 66.07% |
| CYP2C8 inhibition | + | 0.5552 | 55.52% |
| CYP inhibitory promiscuity | + | 0.6085 | 60.85% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5578 | 55.78% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.7525 | 75.25% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7251 | 72.51% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8511 | 85.11% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7465 | 74.65% |
| Acute Oral Toxicity (c) | II | 0.4340 | 43.40% |
| Estrogen receptor binding | + | 0.7188 | 71.88% |
| Androgen receptor binding | + | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.7119 | 71.19% |
| Glucocorticoid receptor binding | + | 0.8363 | 83.63% |
| Aromatase binding | + | 0.5846 | 58.46% |
| PPAR gamma | + | 0.6356 | 63.56% |
| Honey bee toxicity | - | 0.8381 | 83.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.8548 | 85.48% |
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 | 97.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.45% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.40% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.70% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.67% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.07% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.59% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.30% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 88.77% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.68% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 85.68% | 88.48% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.11% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.81% | 90.24% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.21% | 91.79% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.34% | 97.53% |
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 | 162927557 |
| LOTUS | LTS0037516 |
| wikiData | Q105385637 |