1-(2-Hydroxy-1-methoxypropyl)-3-methoxy-2-methyl-6-(3-methylbut-2-en-1-yl)-9h-carbazol-4-ol
| Internal ID | ba4fd906-da85-4690-881c-3cf173164ea1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-(2-hydroxy-1-methoxypropyl)-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO4/c1-12(2)7-8-15-9-10-17-16(11-15)19-20(24-17)18(23(28-6)14(4)25)13(3)22(27-5)21(19)26/h7,9-11,14,23-26H,8H2,1-6H3 |
| InChI Key | MOHYRIVKJGNOOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO4 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 137714-93-3 |
| 1-(2-hydroxy-1-methoxypropyl)-3-methoxy-2-methyl-6-(3-methylbut-2-en-1-yl)-9h-carbazol-4-ol |
| 1-(2-hydroxy-1-methoxypropyl)-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-4-ol |
| DTXSID30929876 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6795 | 67.95% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4484 | 44.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8141 | 81.41% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9327 | 93.27% |
| P-glycoprotein inhibitior | + | 0.6846 | 68.46% |
| P-glycoprotein substrate | + | 0.6073 | 60.73% |
| CYP3A4 substrate | + | 0.5895 | 58.95% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.6684 | 66.84% |
| CYP3A4 inhibition | + | 0.7979 | 79.79% |
| CYP2C9 inhibition | + | 0.7108 | 71.08% |
| CYP2C19 inhibition | + | 0.8281 | 82.81% |
| CYP2D6 inhibition | + | 0.6596 | 65.96% |
| CYP1A2 inhibition | + | 0.8808 | 88.08% |
| CYP2C8 inhibition | + | 0.6018 | 60.18% |
| CYP inhibitory promiscuity | + | 0.9678 | 96.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4762 | 47.62% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.7662 | 76.62% |
| Skin irritation | - | 0.8222 | 82.22% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4778 | 47.78% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9402 | 94.02% |
| Acute Oral Toxicity (c) | III | 0.6059 | 60.59% |
| Estrogen receptor binding | + | 0.7240 | 72.40% |
| Androgen receptor binding | + | 0.5939 | 59.39% |
| Thyroid receptor binding | + | 0.7206 | 72.06% |
| Glucocorticoid receptor binding | + | 0.7437 | 74.37% |
| Aromatase binding | + | 0.8126 | 81.26% |
| PPAR gamma | + | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.8139 | 81.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9516 | 95.16% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.78% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.38% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.13% | 91.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.41% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.23% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.17% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.06% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.65% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.87% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.24% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.78% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.10% | 93.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.75% | 95.50% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.72% | 92.68% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.41% | 97.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.17% | 97.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.82% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.52% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.33% | 90.00% |
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 | 195851 |
| LOTUS | LTS0033647 |
| wikiData | Q82905013 |