Neocarazostatin B
| Internal ID | 5502aee3-e7dd-49aa-be4c-d103c3427e0d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-[(2R)-2-hydroxypropyl]-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-4-ol |
| SMILES (Canonical) | CC1=C(C2=C(C3=C(N2)C=CC(=C3)CC=C(C)C)C(=C1OC)O)CC(C)O |
| SMILES (Isomeric) | CC1=C(C2=C(C3=C(N2)C=CC(=C3)CC=C(C)C)C(=C1OC)O)C[C@@H](C)O |
| InChI | InChI=1S/C22H27NO3/c1-12(2)6-7-15-8-9-18-17(11-15)19-20(23-18)16(10-13(3)24)14(4)22(26-5)21(19)25/h6,8-9,11,13,23-25H,7,10H2,1-5H3/t13-/m1/s1 |
| InChI Key | SDXRDEAECLPZHL-CYBMUJFWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H27NO3 |
| Molecular Weight | 353.50 g/mol |
| Exact Mass | 353.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 65.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 1-[(2R)-2-hydroxypropyl]-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-4-ol |
| 1-((2R)-2-hydroxypropyl)-3-methoxy-2-methyl-6-(3-methylbut-2-enyl)-9H-carbazol-4-ol |
| RefChem:927593 |
| 137767-82-9 |
| Neocarazostatin-B |
| (R)-(-)-NEOCARAZOSTATIN B |
| CHEMBL2260665 |
| CHEBI:212689 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7617 | 76.17% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4557 | 45.57% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8006 | 80.06% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8987 | 89.87% |
| P-glycoprotein inhibitior | - | 0.4774 | 47.74% |
| P-glycoprotein substrate | + | 0.5635 | 56.35% |
| CYP3A4 substrate | + | 0.5706 | 57.06% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | + | 0.3547 | 35.47% |
| CYP3A4 inhibition | + | 0.6945 | 69.45% |
| CYP2C9 inhibition | - | 0.5284 | 52.84% |
| CYP2C19 inhibition | + | 0.7159 | 71.59% |
| CYP2D6 inhibition | - | 0.5732 | 57.32% |
| CYP1A2 inhibition | + | 0.7628 | 76.28% |
| CYP2C8 inhibition | + | 0.5838 | 58.38% |
| CYP inhibitory promiscuity | + | 0.9018 | 90.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5193 | 51.93% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7353 | 73.53% |
| Skin irritation | - | 0.8001 | 80.01% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7499 | 74.99% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.7964 | 79.64% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.9754 | 97.54% |
| Acute Oral Toxicity (c) | III | 0.5643 | 56.43% |
| Estrogen receptor binding | + | 0.7698 | 76.98% |
| Androgen receptor binding | + | 0.5378 | 53.78% |
| Thyroid receptor binding | + | 0.7395 | 73.95% |
| Glucocorticoid receptor binding | + | 0.7897 | 78.97% |
| Aromatase binding | + | 0.8367 | 83.67% |
| PPAR gamma | + | 0.8298 | 82.98% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9260 | 92.60% |
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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.63% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.49% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.15% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.20% | 91.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.32% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.31% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.40% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.72% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.53% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.91% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.56% | 99.15% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 85.40% | 97.88% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.36% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.19% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.81% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.45% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.61% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.07% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.59% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.84% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11667520 |
| LOTUS | LTS0039692 |
| wikiData | Q104909785 |