3-hydroxy-K252d
| Internal ID | 98685712-f97a-416f-9484-f4438c104327 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 7-hydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-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/C26H23N3O6/c1-10-22(31)23(32)24(33)26(35-10)29-16-7-6-11(30)8-13(16)18-19-14(9-27-25(19)34)17-12-4-2-3-5-15(12)28-20(17)21(18)29/h2-8,10,22-24,26,28,30-33H,9H2,1H3,(H,27,34)/t10-,22-,23+,24+,26+/m0/s1 |
| InChI Key | JBELEMSZEPUNJB-SCZMJFPFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H23N3O6 |
| Molecular Weight | 473.50 g/mol |
| Exact Mass | 473.15868546 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| 7-hydroxy-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)-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 |
| 7-hydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-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 |
| RefChem:94229 |
| 7-hydroxy-3-((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)-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 |
| CHEMBL4745670 |
| CHEBI:213433 |
| BDBM50547737 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5657 | 56.57% |
| Caco-2 | - | 0.8207 | 82.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4227 | 42.27% |
| OATP2B1 inhibitior | - | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.8248 | 82.48% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9566 | 95.66% |
| BSEP inhibitior | + | 0.8523 | 85.23% |
| P-glycoprotein inhibitior | - | 0.4572 | 45.72% |
| P-glycoprotein substrate | + | 0.6858 | 68.58% |
| CYP3A4 substrate | + | 0.6497 | 64.97% |
| CYP2C9 substrate | - | 0.5986 | 59.86% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.9076 | 90.76% |
| CYP2C9 inhibition | - | 0.8749 | 87.49% |
| CYP2C19 inhibition | - | 0.8549 | 85.49% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | - | 0.7238 | 72.38% |
| CYP2C8 inhibition | + | 0.6768 | 67.68% |
| CYP inhibitory promiscuity | - | 0.6027 | 60.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6156 | 61.56% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9732 | 97.32% |
| Skin irritation | - | 0.8039 | 80.39% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6912 | 69.12% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8883 | 88.83% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9394 | 93.94% |
| Acute Oral Toxicity (c) | III | 0.5740 | 57.40% |
| Estrogen receptor binding | + | 0.6911 | 69.11% |
| Androgen receptor binding | + | 0.6490 | 64.90% |
| Thyroid receptor binding | + | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | + | 0.6664 | 66.64% |
| Aromatase binding | + | 0.6208 | 62.08% |
| PPAR gamma | + | 0.7193 | 71.93% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 99.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.69% | 89.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 97.98% | 81.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.73% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.78% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.45% | 93.99% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.39% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.91% | 99.23% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 90.60% | 93.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.15% | 85.14% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.39% | 80.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.28% | 98.59% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 88.38% | 88.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.61% | 98.75% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.49% | 96.39% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.09% | 92.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.05% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.62% | 94.73% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.32% | 87.16% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.29% | 93.10% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.17% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.87% | 94.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.47% | 91.79% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.75% | 85.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.53% | 88.56% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 84.51% | 80.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.29% | 97.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.04% | 83.10% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.78% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.89% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.36% | 86.33% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.68% | 85.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.46% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590608 |
| LOTUS | LTS0224155 |
| wikiData | Q105124281 |