1-heptadeca-8,11,14-trienyl-2-methyl-9H-carbazol-3-ol
| Internal ID | 70f61a53-8a83-4012-829b-d245e82dcce7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-heptadeca-8,11,14-trienyl-2-methyl-9H-carbazol-3-ol |
| SMILES (Canonical) | CCC=CCC=CCC=CCCCCCCCC1=C2C(=CC(=C1C)O)C3=CC=CC=C3N2 |
| SMILES (Isomeric) | CCC=CCC=CCC=CCCCCCCCC1=C2C(=CC(=C1C)O)C3=CC=CC=C3N2 |
| InChI | InChI=1S/C30H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-24(2)29(32)23-27-26-21-18-19-22-28(26)31-30(25)27/h4-5,7-8,10-11,18-19,21-23,31-32H,3,6,9,12-17,20H2,1-2H3 |
| InChI Key | AVJOQPALIQPFOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H39NO |
| Molecular Weight | 429.60 g/mol |
| Exact Mass | 429.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 9.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6791 | 67.91% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5927 | 59.27% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | - | 0.3466 | 34.66% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9919 | 99.19% |
| P-glycoprotein inhibitior | + | 0.8846 | 88.46% |
| P-glycoprotein substrate | - | 0.6414 | 64.14% |
| CYP3A4 substrate | + | 0.6107 | 61.07% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | + | 0.3533 | 35.33% |
| CYP3A4 inhibition | + | 0.7546 | 75.46% |
| CYP2C9 inhibition | + | 0.6220 | 62.20% |
| CYP2C19 inhibition | + | 0.8301 | 83.01% |
| CYP2D6 inhibition | + | 0.5382 | 53.82% |
| CYP1A2 inhibition | + | 0.9616 | 96.16% |
| CYP2C8 inhibition | + | 0.7909 | 79.09% |
| CYP inhibitory promiscuity | + | 0.9605 | 96.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5165 | 51.65% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | - | 0.7935 | 79.35% |
| Skin corrosion | - | 0.8546 | 85.46% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8899 | 88.99% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7346 | 73.46% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9738 | 97.38% |
| Acute Oral Toxicity (c) | III | 0.6068 | 60.68% |
| Estrogen receptor binding | + | 0.8597 | 85.97% |
| Androgen receptor binding | + | 0.7900 | 79.00% |
| Thyroid receptor binding | + | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.7693 | 76.93% |
| Aromatase binding | + | 0.5612 | 56.12% |
| PPAR gamma | + | 0.6312 | 63.12% |
| Honey bee toxicity | - | 0.9510 | 95.10% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.01% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.98% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.75% | 91.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.70% | 91.49% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.44% | 97.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.44% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.03% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.39% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.07% | 98.59% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.90% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.52% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.38% | 87.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.98% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.76% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.63% | 91.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.60% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.14% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.75% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.53% | 95.00% |
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 | 75069042 |
| LOTUS | LTS0266515 |
| wikiData | Q103816466 |