(8Br,13ar)-2,3,6,7-tetramethoxy-8b,9,12,13-tetrahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-13a(11h)-ol
| Internal ID | 679ddf31-9ff4-4434-8ba5-457270eb17a3 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (8bR,13aR)-2,3,6,7-tetramethoxy-9,11,12,13-tetrahydro-8bH-phenanthro[9,10-f]indolizin-13a-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO5/c1-27-20-8-14-15-9-21(28-2)23(30-4)11-17(15)19-13-25-7-5-6-24(25,26)12-18(19)16(14)10-22(20)29-3/h8-12,19,26H,5-7,13H2,1-4H3/t19-,24-/m1/s1 |
| InChI Key | KKOZIXJFGMEJCY-NTKDMRAZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H27NO5 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| Tyloindicine G |
| (8br,13ar)-2,3,6,7-tetramethoxy-8b,9,12,13-tetrahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-13a(11h)-ol |
| NSC650394 |
| SCHEMBL8977404 |
| CHEMBL1984171 |
| DTXSID70327372 |
| NSC-650394 |
| NCI60_017550 |
| Dibenzo[f,2-b]isoquinolin-13a(11H)-ol, 8b,9,12,13-tetrahydro-2,3,6,7-tetramethoxy-, (8bS,13aS)- |
![2D Structure of (8Br,13ar)-2,3,6,7-tetramethoxy-8b,9,12,13-tetrahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-13a(11h)-ol](https://plantaedb.com/storage/docs/compounds/2023/11/751f78f0-7fed-11ee-86c6-1ffdf446d3a3.jpg "2D Structure of (8Br,13ar)-2,3,6,7-tetramethoxy-8b,9,12,13-tetrahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-13a(11h)-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | + | 0.8333 | 83.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5099 | 50.99% |
| BSEP inhibitior | + | 0.9468 | 94.68% |
| P-glycoprotein inhibitior | + | 0.6822 | 68.22% |
| P-glycoprotein substrate | + | 0.7048 | 70.48% |
| CYP3A4 substrate | + | 0.6054 | 60.54% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | + | 0.3946 | 39.46% |
| CYP3A4 inhibition | - | 0.8201 | 82.01% |
| CYP2C9 inhibition | - | 0.8013 | 80.13% |
| CYP2C19 inhibition | - | 0.7506 | 75.06% |
| CYP2D6 inhibition | - | 0.6399 | 63.99% |
| CYP1A2 inhibition | - | 0.7447 | 74.47% |
| CYP2C8 inhibition | - | 0.7900 | 79.00% |
| CYP inhibitory promiscuity | - | 0.8574 | 85.74% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5790 | 57.90% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.7451 | 74.51% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8622 | 86.22% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6030 | 60.30% |
| skin sensitisation | - | 0.8596 | 85.96% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8369 | 83.69% |
| Acute Oral Toxicity (c) | III | 0.4302 | 43.02% |
| Estrogen receptor binding | + | 0.8842 | 88.42% |
| Androgen receptor binding | + | 0.6570 | 65.70% |
| Thyroid receptor binding | + | 0.7962 | 79.62% |
| Glucocorticoid receptor binding | + | 0.8440 | 84.40% |
| Aromatase binding | + | 0.6868 | 68.68% |
| PPAR gamma | + | 0.5720 | 57.20% |
| Honey bee toxicity | - | 0.8873 | 88.73% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6551 | 65.51% |
| Fish aquatic toxicity | + | 0.7645 | 76.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.74% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.47% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.38% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.13% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 89.33% | 95.12% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.58% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.78% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.13% | 94.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.72% | 92.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.27% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.16% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.88% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.76% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.66% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.94% | 98.75% |
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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| PubChem | 373659 |
| LOTUS | LTS0054033 |
| wikiData | Q82089107 |