(2R,11bR)-2-hydroxy-1,3,5,6,11,11b-hexahydroindolizino[8,7-b]indole-2-carboxylic acid
| Internal ID | bb571790-a19a-49ba-b8f3-e4bed70c5395 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (2R,11bR)-2-hydroxy-1,3,5,6,11,11b-hexahydroindolizino[8,7-b]indole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16N2O3/c18-14(19)15(20)7-12-13-10(5-6-17(12)8-15)9-3-1-2-4-11(9)16-13/h1-4,12,16,20H,5-8H2,(H,18,19)/t12-,15-/m1/s1 |
| InChI Key | HLLVTIBIXISEMQ-IUODEOHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16N2O3 |
| Molecular Weight | 272.30 g/mol |
| Exact Mass | 272.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 76.60 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R,11bR)-2-hydroxy-1,3,5,6,11,11b-hexahydroindolizino[8,7-b]indole-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2r11br-2-hydroxy-13561111b-hexahydroindolizino87-bindole-2-carboxylic-acid.jpg "2D Structure of (2R,11bR)-2-hydroxy-1,3,5,6,11,11b-hexahydroindolizino[8,7-b]indole-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9378 | 93.78% |
| Caco-2 | + | 0.5593 | 55.93% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6585 | 65.85% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7487 | 74.87% |
| P-glycoprotein inhibitior | - | 0.9876 | 98.76% |
| P-glycoprotein substrate | - | 0.6789 | 67.89% |
| CYP3A4 substrate | + | 0.6095 | 60.95% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | + | 0.3857 | 38.57% |
| CYP3A4 inhibition | - | 0.8673 | 86.73% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.8811 | 88.11% |
| CYP2D6 inhibition | - | 0.5714 | 57.14% |
| CYP1A2 inhibition | - | 0.7572 | 75.72% |
| CYP2C8 inhibition | - | 0.7407 | 74.07% |
| CYP inhibitory promiscuity | - | 0.9276 | 92.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4445 | 44.45% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8348 | 83.48% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6454 | 64.54% |
| Acute Oral Toxicity (c) | III | 0.5150 | 51.50% |
| Estrogen receptor binding | + | 0.6255 | 62.55% |
| Androgen receptor binding | + | 0.6289 | 62.89% |
| Thyroid receptor binding | - | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | - | 0.6121 | 61.21% |
| Aromatase binding | - | 0.5638 | 56.38% |
| PPAR gamma | + | 0.6197 | 61.97% |
| Honey bee toxicity | - | 0.9410 | 94.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6465 | 64.65% |
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 | 96.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.73% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.15% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.24% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.43% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.88% | 95.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.50% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.37% | 94.08% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.28% | 92.98% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.68% | 94.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.48% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.28% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.34% | 93.99% |
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 | 163190256 |
| LOTUS | LTS0122752 |
| wikiData | Q105030197 |