Sorazolon A3
| Internal ID | 54fa940f-f64c-4b45-bef4-1c4f0582d940 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (1R,2S)-2-hydroxy-1-methoxy-1,2-dimethyl-4,9-dihydrocarbazol-3-one |
| SMILES (Canonical) | CC1(C(=O)CC2=C(C1(C)OC)NC3=CC=CC=C23)O |
| SMILES (Isomeric) | C[C@]1(C(=O)CC2=C([C@@]1(C)OC)NC3=CC=CC=C23)O |
| InChI | InChI=1S/C15H17NO3/c1-14(18)12(17)8-10-9-6-4-5-7-11(9)16-13(10)15(14,2)19-3/h4-7,16,18H,8H2,1-3H3/t14-,15-/m1/s1 |
| InChI Key | DERFUKFGLNPUMK-HUUCEWRRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H17NO3 |
| Molecular Weight | 259.30 g/mol |
| Exact Mass | 259.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL3798312 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.5792 | 57.92% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5409 | 54.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6462 | 64.62% |
| P-glycoprotein inhibitior | - | 0.9519 | 95.19% |
| P-glycoprotein substrate | - | 0.8981 | 89.81% |
| CYP3A4 substrate | + | 0.5950 | 59.50% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.7329 | 73.29% |
| CYP3A4 inhibition | - | 0.6014 | 60.14% |
| CYP2C9 inhibition | - | 0.7447 | 74.47% |
| CYP2C19 inhibition | + | 0.5264 | 52.64% |
| CYP2D6 inhibition | - | 0.8804 | 88.04% |
| CYP1A2 inhibition | + | 0.6484 | 64.84% |
| CYP2C8 inhibition | - | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | + | 0.7196 | 71.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5215 | 52.15% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8648 | 86.48% |
| Skin irritation | - | 0.8034 | 80.34% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6016 | 60.16% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6145 | 61.45% |
| Acute Oral Toxicity (c) | III | 0.5301 | 53.01% |
| Estrogen receptor binding | + | 0.8182 | 81.82% |
| Androgen receptor binding | + | 0.6340 | 63.40% |
| Thyroid receptor binding | + | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | + | 0.7192 | 71.92% |
| Aromatase binding | + | 0.7227 | 72.27% |
| PPAR gamma | + | 0.7547 | 75.47% |
| Honey bee toxicity | - | 0.8851 | 88.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4519 | 45.19% |
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 | 98.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.94% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.12% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.56% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.25% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.05% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.30% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.14% | 88.56% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.14% | 85.49% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.93% | 92.97% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.89% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.21% | 90.00% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.98% | 85.00% |
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 | 127047665 |
| LOTUS | LTS0132448 |
| wikiData | Q104977436 |