3-hydroxy-7-methoxy-K252c
| Internal ID | 316c955c-628c-4518-9f58-0c6c3cc291be |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 7-hydroxy-14-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H15N3O3/c1-27-21-17-14-10-4-2-3-5-12(10)22-18(14)19-15(16(17)20(26)24-21)11-8-9(25)6-7-13(11)23-19/h2-8,21-23,25H,1H3,(H,24,26) |
| InChI Key | LLNDFPNAHYUNPF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H15N3O3 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.11134135 g/mol |
| Topological Polar Surface Area (TPSA) | 90.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 3-hydroxy-7-methoxy-K252c |
| BDBM50465336 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.5484 | 54.84% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7281 | 72.81% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8219 | 82.19% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6648 | 66.48% |
| P-glycoprotein inhibitior | - | 0.4304 | 43.04% |
| P-glycoprotein substrate | - | 0.5500 | 55.00% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | + | 0.5137 | 51.37% |
| CYP2C9 inhibition | - | 0.7524 | 75.24% |
| CYP2C19 inhibition | - | 0.7955 | 79.55% |
| CYP2D6 inhibition | - | 0.7618 | 76.18% |
| CYP1A2 inhibition | + | 0.9089 | 90.89% |
| CYP2C8 inhibition | + | 0.7669 | 76.69% |
| CYP inhibitory promiscuity | - | 0.5576 | 55.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5026 | 50.26% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.8451 | 84.51% |
| Skin irritation | - | 0.8651 | 86.51% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7040 | 70.40% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5999 | 59.99% |
| skin sensitisation | - | 0.9415 | 94.15% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7563 | 75.63% |
| Acute Oral Toxicity (c) | III | 0.5327 | 53.27% |
| Estrogen receptor binding | + | 0.8571 | 85.71% |
| Androgen receptor binding | + | 0.9032 | 90.32% |
| Thyroid receptor binding | + | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | + | 0.7838 | 78.38% |
| Aromatase binding | + | 0.8070 | 80.70% |
| PPAR gamma | + | 0.8065 | 80.65% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5719 | 57.19% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 |
910 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.09% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 97.08% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.73% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.66% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.32% | 91.49% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.92% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.69% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.22% | 94.75% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 89.70% | 81.14% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.54% | 91.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.08% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.90% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.11% | 97.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.69% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.77% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.72% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.27% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.23% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.22% | 94.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.14% | 92.94% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.87% | 94.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.00% | 96.00% |
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compound!
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| PubChem | 139589940 |
| LOTUS | LTS0112375 |
| wikiData | Q104171068 |