(7Z,9S,10S,11S,12E,14R,16E,20S,21R,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-methylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
| Internal ID | 87f91e17-8dd9-457a-bf7a-87e385551006 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (7Z,9S,10S,11S,12E,14R,16E,20S,21R,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-methylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone |
| SMILES (Canonical) | CC1C=CC=CC=CC(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)C(=CC(C(C(C=CC(CC=C(C(=O)CC1O)C)O)C)O)C)C)O)C)SC |
| SMILES (Isomeric) | C[C@@H]1/C=C/C=C\C=C\C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=O)/C(=C\[C@@H]([C@H]([C@H](/C=C/[C@@H](C/C=C(/C(=O)C[C@@H]1O)\C)O)C)O)C)/C)O)C)SC |
| InChI | InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10+,13-11+,17-15+,22-14+,25-18-/t21-,23+,24+,27-,29+,35+/m1/s1 |
| InChI Key | POAHCCMNKFMDNG-NCZWOVHDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H47NO9S |
| Molecular Weight | 717.90 g/mol |
| Exact Mass | 717.29715325 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 5.60 |
| 101190-61-8 |
| Naphthomycin A, 30-dechloro-2-demethyl-30-(methylthio)- |
| RefChem:927497 |
| CHEBI:224900 |
| (7Z,9S,10S,11S,12E,14R,16E,20S,21R,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-methylsulanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone |
![2D Structure of (7Z,9S,10S,11S,12E,14R,16E,20S,21R,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-methylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/4800d730-8720-11ee-83ee-5106d3f80bbd.jpg "2D Structure of (7Z,9S,10S,11S,12E,14R,16E,20S,21R,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-31-methylsulfanyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone")
| 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 | 98.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.75% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.55% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.31% | 90.71% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.01% | 95.52% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.84% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.09% | 93.03% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 94.03% | 97.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.45% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.01% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.21% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.28% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.60% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.14% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.33% | 95.62% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 85.07% | 83.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.79% | 93.56% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 84.20% | 97.78% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.89% | 96.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.87% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.81% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.05% | 91.07% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.64% | 96.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.64% | 92.94% |
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 | 139589304 |
| LOTUS | LTS0079325 |
| wikiData | Q105212300 |