4'-Demethylamino-4'-hydroxystaurosporine
| Internal ID | 2d5b1352-1f80-438b-97db-cca68eaee449 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | (2S,3R,4R,6R)-4-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H23N3O4/c1-27-25(33-2)18(31)11-19(34-27)29-16-9-5-3-7-13(16)21-22-15(12-28-26(22)32)20-14-8-4-6-10-17(14)30(27)24(20)23(21)29/h3-10,18-19,25,31H,11-12H2,1-2H3,(H,28,32)/t18-,19-,25-,27+/m1/s1 |
| InChI Key | OSJFVOAURBIGTC-IFGWQFMBSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C27H23N3O4 |
| Molecular Weight | 453.50 g/mol |
| Exact Mass | 453.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 77.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RK-286C |
| 4'-Demethylamino-4'-hydroxystaurosporine |
| 4'-demethylamino-4'-hydroxy-staurosporine |
| (2S,3R,4R,6R)-4-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one |
| 9,13-Epoxy-1H,9H-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,4)benzodiazonin-1-one, 2,3,10,11,12,13-hexahydro-11-hydroxy-10-methoxy-9-methyl-, (9R-(9alpha,10beta,11beta,13alpha))- |
| (2S,3R,4R,6R)-4-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo(12.12.2.12,6.07,28.08,13.015,19.020,27.021,26)nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one |
| RefChem:67502 |
| CHEMBL4762923 |
| (+)-RK-286c |
| RK 286C |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6908 | 69.08% |
| Caco-2 | - | 0.5497 | 54.97% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4792 | 47.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9695 | 96.95% |
| P-glycoprotein inhibitior | + | 0.7675 | 76.75% |
| P-glycoprotein substrate | + | 0.8617 | 86.17% |
| CYP3A4 substrate | + | 0.6980 | 69.80% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.7959 | 79.59% |
| CYP2C9 inhibition | - | 0.7325 | 73.25% |
| CYP2C19 inhibition | - | 0.7834 | 78.34% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.6687 | 66.87% |
| CYP2C8 inhibition | + | 0.6811 | 68.11% |
| CYP inhibitory promiscuity | - | 0.6106 | 61.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6087 | 60.87% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9687 | 96.87% |
| Skin irritation | - | 0.8063 | 80.63% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | + | 0.6546 | 65.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5400 | 54.00% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6409 | 64.09% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5730 | 57.30% |
| Acute Oral Toxicity (c) | III | 0.5688 | 56.88% |
| Estrogen receptor binding | + | 0.7611 | 76.11% |
| Androgen receptor binding | + | 0.6453 | 64.53% |
| Thyroid receptor binding | + | 0.5942 | 59.42% |
| Glucocorticoid receptor binding | + | 0.8168 | 81.68% |
| Aromatase binding | + | 0.7496 | 74.96% |
| PPAR gamma | + | 0.8307 | 83.07% |
| Honey bee toxicity | - | 0.7098 | 70.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8576 | 85.76% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.67% | 85.14% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 99.04% | 81.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.82% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 98.05% | 89.23% |
| CHEMBL4599 | Q07912 | Tyrosine kinase non-receptor protein 2 | 98.02% | 94.29% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 97.83% | 80.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 97.51% | 83.10% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 97.32% | 80.71% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 97.25% | 90.48% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 97.19% | 91.83% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 96.69% | 87.16% |
| CHEMBL4598 | Q13043 | Serine/threonine-protein kinase MST1 | 96.36% | 96.64% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 96.24% | 88.81% |
| CHEMBL2801 | Q13557 | CaM kinase II delta | 96.11% | 84.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.70% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 95.58% | 85.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.67% | 95.64% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 93.81% | 91.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.72% | 95.89% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 92.65% | 80.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 92.64% | 96.47% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 92.44% | 88.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 92.33% | 91.96% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.12% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.95% | 95.83% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.53% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 91.46% | 96.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.08% | 85.30% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 90.92% | 96.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 89.68% | 90.95% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 89.62% | 83.65% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.39% | 93.99% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 88.86% | 97.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 88.12% | 91.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.88% | 97.14% |
| CHEMBL2527 | O96017 | Serine/threonine-protein kinase Chk2 | 87.01% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.66% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.01% | 91.03% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 84.69% | 82.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.55% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.43% | 90.08% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 84.22% | 81.58% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 83.87% | 89.32% |
| CHEMBL5331 | Q12866 | Proto-oncogene tyrosine-protein kinase MER | 83.84% | 91.67% |
| CHEMBL3529 | Q14164 | Inhibitor of nuclear factor kappa B kinase epsilon subunit | 83.76% | 98.19% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.46% | 91.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.97% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.50% | 93.00% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 80.68% | 84.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.09% | 92.67% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.07% | 98.03% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10671376 |
| LOTUS | LTS0185232 |
| wikiData | Q77502285 |