2,6-dimethyl-7-(9H-pyrido[3,4-b]indol-1-yl)hept-6-ene-2,3-diol
| Internal ID | e3f54c06-cf39-40a8-bc49-97bf0ee3959b |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 2,6-dimethyl-7-(9H-pyrido[3,4-b]indol-1-yl)hept-6-ene-2,3-diol |
| SMILES (Canonical) | CC(=CC1=NC=CC2=C1NC3=CC=CC=C23)CCC(C(C)(C)O)O |
| SMILES (Isomeric) | CC(=CC1=NC=CC2=C1NC3=CC=CC=C23)CCC(C(C)(C)O)O |
| InChI | InChI=1S/C20H24N2O2/c1-13(8-9-18(23)20(2,3)24)12-17-19-15(10-11-21-17)14-6-4-5-7-16(14)22-19/h4-7,10-12,18,22-24H,8-9H2,1-3H3 |
| InChI Key | KVQPNMBBLKBBEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24N2O2 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 69.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2,6-dimethyl-7-(9H-pyrido[3,4-b]indol-1-yl)hept-6-ene-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/26-dimethyl-7-9h-pyrido34-bindol-1-ylhept-6-ene-23-diol.jpg "2D Structure of 2,6-dimethyl-7-(9H-pyrido[3,4-b]indol-1-yl)hept-6-ene-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.6472 | 64.72% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3745 | 37.45% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9668 | 96.68% |
| P-glycoprotein inhibitior | - | 0.6840 | 68.40% |
| P-glycoprotein substrate | + | 0.5909 | 59.09% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8049 | 80.49% |
| CYP3A4 inhibition | - | 0.5092 | 50.92% |
| CYP2C9 inhibition | - | 0.6968 | 69.68% |
| CYP2C19 inhibition | - | 0.6363 | 63.63% |
| CYP2D6 inhibition | - | 0.8003 | 80.03% |
| CYP1A2 inhibition | + | 0.5420 | 54.20% |
| CYP2C8 inhibition | + | 0.5953 | 59.53% |
| CYP inhibitory promiscuity | + | 0.6134 | 61.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6072 | 60.72% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9362 | 93.62% |
| Skin irritation | - | 0.7315 | 73.15% |
| Skin corrosion | - | 0.9069 | 90.69% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8575 | 85.75% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.7465 | 74.65% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8047 | 80.47% |
| Acute Oral Toxicity (c) | III | 0.6144 | 61.44% |
| Estrogen receptor binding | + | 0.8917 | 89.17% |
| Androgen receptor binding | + | 0.7735 | 77.35% |
| Thyroid receptor binding | + | 0.8366 | 83.66% |
| Glucocorticoid receptor binding | + | 0.8306 | 83.06% |
| Aromatase binding | + | 0.8382 | 83.82% |
| PPAR gamma | + | 0.8223 | 82.23% |
| Honey bee toxicity | - | 0.8697 | 86.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6963 | 69.63% |
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 | 97.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.73% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.74% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.31% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.73% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.87% | 98.59% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.12% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.67% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.25% | 93.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.13% | 93.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.02% | 88.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.88% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.15% | 97.23% |
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 | 162919830 |
| LOTUS | LTS0101558 |
| wikiData | Q105146665 |