(3S)-4-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]butan-2-one
| Internal ID | 09b18e3a-333b-4fff-a36a-06fbcf4d1d71 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | (3S)-4-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]butan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H52N4O5/c1-22(49)26(27-14-39-42-30(16-36(44(39)3)32(27)19-48)25-10-8-9-11-35(25)46(42)5)12-24-13-29-31-17-37-34-21-52-20-33(23(2)50)28(34)15-40(45(37)4)43(31)47(6)38(29)18-41(24)51-7/h8-11,13,18,20,26-28,32,34,36-37,39-40,48H,12,14-17,19,21H2,1-7H3/t26-,27+,28+,32-,34-,36+,37+,39+,40+/m1/s1 |
| InChI Key | IVWWZRUIGFCZGZ-OEGDHSNVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H52N4O5 |
| Molecular Weight | 704.90 g/mol |
| Exact Mass | 704.39377077 g/mol |
| Topological Polar Surface Area (TPSA) | 89.20 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3S)-4-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]butan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1d471480-862d-11ee-a615-b90facafa791.jpg "2D Structure of (3S)-4-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]butan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.88% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.86% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.63% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.05% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.76% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.63% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.66% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.98% | 96.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.51% | 98.59% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 85.04% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.36% | 97.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.35% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.05% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.50% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.50% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.30% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.32% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.10% | 97.50% |
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.
| Alstonia macrophylla |
| PubChem | 59052301 |
| LOTUS | LTS0212242 |
| wikiData | Q105121359 |