5-chloro-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-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-nonaene-12,14-dione
| Internal ID | 2f90a7e3-a1c7-489d-875b-d4aa26b8405d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 5-chloro-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-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-nonaene-12,14-dione |
| SMILES (Canonical) | CNC1COC(CC1O)OCC2C(C(C(C(O2)N3C4=C(C=CC=C4Cl)C5=C6C(=C7C8=CC=CC=C8NC7=C53)C(=O)N(C6=O)C)O)O)OC |
| SMILES (Isomeric) | CN[C@H]1CO[C@H](C[C@@H]1O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)N3C4=C(C=CC=C4Cl)C5=C6C(=C7C8=CC=CC=C8NC7=C53)C(=O)N(C6=O)C)O)O)OC |
| InChI | InChI=1S/C34H35ClN4O9/c1-36-18-12-46-21(11-19(18)40)47-13-20-31(45-3)29(41)30(42)34(48-20)39-27-15(8-6-9-16(27)35)23-25-24(32(43)38(2)33(25)44)22-14-7-4-5-10-17(14)37-26(22)28(23)39/h4-10,18-21,29-31,34,36-37,40-42H,11-13H2,1-3H3/t18-,19-,20+,21-,29+,30-,31+,34+/m0/s1 |
| InChI Key | CGQSZYLXZOKJEJ-FBFRPLEHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H35ClN4O9 |
| Molecular Weight | 679.10 g/mol |
| Exact Mass | 678.2092564 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 5-chloro-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-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-nonaene-12,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6a9a9b70-85a7-11ee-ac16-a38dac9aec59.jpg "2D Structure of 5-chloro-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-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-nonaene-12,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.63% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.35% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.02% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.43% | 95.89% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 92.36% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 91.32% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.96% | 96.77% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.52% | 97.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 89.70% | 97.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.59% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.49% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.11% | 90.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.44% | 85.94% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 87.22% | 82.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.57% | 86.92% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.24% | 94.45% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.48% | 80.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.29% | 98.59% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.11% | 96.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.01% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.50% | 92.62% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.46% | 88.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.22% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.69% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.63% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.55% | 100.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 81.43% | 97.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.26% | 93.99% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.48% | 95.93% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.37% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.17% | 97.50% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 80.16% | 92.38% |
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 | 163044231 |
| LOTUS | LTS0054999 |
| wikiData | Q104958078 |