Lavanduquinocin
| Internal ID | 6f862940-ced2-4bba-9bc6-a44ce730899c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-[(2R)-2-hydroxypropyl]-2-methyl-6-[(2,4,4-trimethylcyclohexen-1-yl)methyl]-9H-carbazole-3,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31NO3/c1-14-13-26(4,5)9-8-18(14)11-17-6-7-21-20(12-17)22-23(27-21)19(10-15(2)28)16(3)24(29)25(22)30/h6-7,12,15,27-28H,8-11,13H2,1-5H3/t15-/m1/s1 |
| InChI Key | OKMZLNWBACAZGV-OAHLLOKOSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C26H31NO3 |
| Molecular Weight | 405.50 g/mol |
| Exact Mass | 405.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 70.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 1-[(2R)-2-hydroxypropyl]-2-methyl-6-[(2,4,4-trimethylcyclohexen-1-yl)methyl]-9H-carbazole-3,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5826 | 58.26% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7491 | 74.91% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8576 | 85.76% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8357 | 83.57% |
| P-glycoprotein inhibitior | - | 0.4912 | 49.12% |
| P-glycoprotein substrate | - | 0.5770 | 57.70% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | + | 0.7289 | 72.89% |
| CYP2C9 inhibition | - | 0.6998 | 69.98% |
| CYP2C19 inhibition | - | 0.5404 | 54.04% |
| CYP2D6 inhibition | - | 0.8153 | 81.53% |
| CYP1A2 inhibition | + | 0.7405 | 74.05% |
| CYP2C8 inhibition | - | 0.5631 | 56.31% |
| CYP inhibitory promiscuity | + | 0.7095 | 70.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.7369 | 73.69% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8572 | 85.72% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.7950 | 79.50% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9055 | 90.55% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.6745 | 67.45% |
| Androgen receptor binding | + | 0.7962 | 79.62% |
| Thyroid receptor binding | + | 0.5728 | 57.28% |
| Glucocorticoid receptor binding | + | 0.7562 | 75.62% |
| Aromatase binding | + | 0.7705 | 77.05% |
| PPAR gamma | + | 0.7199 | 71.99% |
| Honey bee toxicity | - | 0.8114 | 81.14% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 99.66% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.75% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.69% | 91.71% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.18% | 92.98% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.03% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.47% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.07% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.88% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.54% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.41% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.38% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.36% | 93.99% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.00% | 85.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.36% | 96.77% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.68% | 98.59% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.36% | 92.68% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.76% | 93.18% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.97% | 85.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.63% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.30% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.17% | 83.10% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.16% | 81.14% |
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 | 10386586 |
| LOTUS | LTS0208285 |
| wikiData | Q77520950 |