(8Bs,13as)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-4-ol
| Internal ID | f7660dab-6ac5-4ca4-b0fb-89deb637dde1 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (8bS,13aS)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrophenanthro[9,10-f]indolizin-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO4/c1-26-19-7-6-14-15-9-13-5-4-8-24(13)12-18(15)16-10-20(27-2)21(28-3)11-17(16)22(14)23(19)25/h6-7,9-11,13,18,25H,4-5,8,12H2,1-3H3/t13-,18-/m0/s1 |
| InChI Key | KXSJHSREHJDQJT-UGSOOPFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H25NO4 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 138964-88-2 |
| (8bS,13aS)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrophenanthro[9,10-f]indolizin-4-ol |
| Tyloindicine H |
| NSC650395 |
| CHEMBL1970992 |
| DTXSID30327373 |
| NSC-650395 |
| NCI60_017551 |
| A807481 |
| Dibenzo[f,2-b]isoquinolin-4-ol, 8b,9,11,12,13,13a-hexahydro-3,6,7-trimethoxy-, (8bS,13aS)- |
![2D Structure of (8Bs,13as)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8bs13as-367-trimethoxy-8b911121313a-hexahydrodibenzofhpyrrolo12-bisoquinolin-4-ol.jpg "2D Structure of (8Bs,13as)-3,6,7-trimethoxy-8b,9,11,12,13,13a-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.8687 | 86.87% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7862 | 78.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9483 | 94.83% |
| P-glycoprotein inhibitior | + | 0.7576 | 75.76% |
| P-glycoprotein substrate | + | 0.6833 | 68.33% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | + | 0.6092 | 60.92% |
| CYP2D6 substrate | + | 0.7469 | 74.69% |
| CYP3A4 inhibition | - | 0.7385 | 73.85% |
| CYP2C9 inhibition | - | 0.8394 | 83.94% |
| CYP2C19 inhibition | - | 0.7631 | 76.31% |
| CYP2D6 inhibition | + | 0.8508 | 85.08% |
| CYP1A2 inhibition | + | 0.6011 | 60.11% |
| CYP2C8 inhibition | + | 0.5613 | 56.13% |
| CYP inhibitory promiscuity | - | 0.5873 | 58.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9835 | 98.35% |
| Skin irritation | - | 0.7576 | 75.76% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7780 | 77.80% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8499 | 84.99% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6142 | 61.42% |
| Acute Oral Toxicity (c) | II | 0.5426 | 54.26% |
| Estrogen receptor binding | + | 0.7598 | 75.98% |
| Androgen receptor binding | + | 0.7111 | 71.11% |
| Thyroid receptor binding | + | 0.7114 | 71.14% |
| Glucocorticoid receptor binding | + | 0.7833 | 78.33% |
| Aromatase binding | + | 0.6030 | 60.30% |
| PPAR gamma | - | 0.5106 | 51.06% |
| Honey bee toxicity | - | 0.9311 | 93.11% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6051 | 60.51% |
| Fish aquatic toxicity | + | 0.8878 | 88.78% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.60% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.40% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.72% | 89.62% |
| CHEMBL240 | Q12809 | HERG | 92.11% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.59% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.19% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.40% | 90.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 84.80% | 95.12% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.79% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.69% | 98.75% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.88% | 91.79% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.34% | 94.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.15% | 96.43% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.40% | 91.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.55% | 91.43% |
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 | 373660 |
| LOTUS | LTS0017035 |
| wikiData | Q82089108 |