Lipocarbazole A3
| Internal ID | 4cd02039-1697-4c71-baef-71961fb1513f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-[(Z)-heptadec-8-enyl]-2-methyl-9H-carbazol-3-ol |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCC1=C2C(=CC(=C1C)O)C3=CC=CC=C3N2 |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCCCCC1=C2C(=CC(=C1C)O)C3=CC=CC=C3N2 |
| InChI | InChI=1S/C30H43NO/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/h10-11,18-19,21-23,31-32H,3-9,12-17,20H2,1-2H3/b11-10- |
| InChI Key | PLBRTTUILORDMU-KHPPLWFESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H43NO |
| Molecular Weight | 433.70 g/mol |
| Exact Mass | 433.334464995 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 9.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| CHEMBL1080115 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6041 | 60.41% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4822 | 48.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6843 | 68.43% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | + | 0.8091 | 80.91% |
| P-glycoprotein substrate | - | 0.6519 | 65.19% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | + | 0.3533 | 35.33% |
| CYP3A4 inhibition | + | 0.8260 | 82.60% |
| CYP2C9 inhibition | + | 0.6120 | 61.20% |
| CYP2C19 inhibition | + | 0.8041 | 80.41% |
| CYP2D6 inhibition | - | 0.5123 | 51.23% |
| CYP1A2 inhibition | + | 0.9621 | 96.21% |
| CYP2C8 inhibition | + | 0.8153 | 81.53% |
| CYP inhibitory promiscuity | + | 0.9614 | 96.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5374 | 53.74% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8234 | 82.34% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.8177 | 81.77% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8067 | 80.67% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6073 | 60.73% |
| skin sensitisation | - | 0.7353 | 73.53% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9500 | 95.00% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.8391 | 83.91% |
| Androgen receptor binding | + | 0.8039 | 80.39% |
| Thyroid receptor binding | + | 0.5274 | 52.74% |
| Glucocorticoid receptor binding | + | 0.6668 | 66.68% |
| Aromatase binding | + | 0.5699 | 56.99% |
| PPAR gamma | + | 0.6075 | 60.75% |
| Honey bee toxicity | - | 0.9681 | 96.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8375 | 83.75% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 99.92% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 98.14% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.05% | 91.49% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 95.93% | 97.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.79% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.51% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.31% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.13% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.57% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.90% | 89.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.85% | 87.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.64% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.40% | 96.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.10% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.84% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.31% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.70% | 97.21% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.57% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.22% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.86% | 91.81% |
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 | 44514059 |
| LOTUS | LTS0230407 |
| wikiData | Q105210806 |