(3S,4R,15Z)-4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one
| Internal ID | 1346c5f8-7109-4979-9de8-5ea9998f8e86 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3S,4R,15Z)-4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one |
| SMILES (Canonical) | COC1=CC2=CC(=C1O)OC3=CC=C(C=C3)C=CC(=O)NCCC4=CNC5=C4C=C(C=C5)OC(C2O)CO |
| SMILES (Isomeric) | COC1=CC2=CC(=C1O)OC3=CC=C(C=C3)/C=C\C(=O)NCCC4=CNC5=C4C=C(C=C5)O[C@H]([C@@H]2O)CO |
| InChI | InChI=1S/C29H28N2O7/c1-36-24-12-19-13-25(29(24)35)37-20-5-2-17(3-6-20)4-9-27(33)30-11-10-18-15-31-23-8-7-21(14-22(18)23)38-26(16-32)28(19)34/h2-9,12-15,26,28,31-32,34-35H,10-11,16H2,1H3,(H,30,33)/b9-4-/t26-,28+/m0/s1 |
| InChI Key | RYKHLLTYMPMIRA-IOCRKHGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H28N2O7 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.18965124 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3S,4R,15Z)-4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/279f7c80-8689-11ee-bae7-11ef46835f3c.jpg "2D Structure of (3S,4R,15Z)-4,8-dihydroxy-3-(hydroxymethyl)-7-methoxy-2,10-dioxa-18,23-diazapentacyclo[19.5.2.211,14.15,9.024,28]hentriaconta-1(27),5(31),6,8,11,13,15,21,24(28),25,29-undecaen-17-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.81% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.88% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.78% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.73% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.43% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.21% | 95.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.93% | 95.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.70% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.70% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.47% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.17% | 85.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.04% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.66% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.56% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.20% | 96.39% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.30% | 93.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.82% | 99.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.66% | 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.
| Ipomoea obscura |
| PubChem | 5318461 |
| LOTUS | LTS0142603 |
| wikiData | Q105247665 |