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COCONUT Compound
(1~{S},12~{R},13~{S},18~{R},19~{R})-3-hydroxy-13,18-dimethyl-19-[(1~{R})-1-methyl-2-oxo-2-(1~{H}-pyrrol-2-yl)ethyl]-20,21-dioxa-9-azatetracyclo[10.8.1.0^{1,9}.0^{2,7}]henicosa-2,4,6-triene-8,10-dione
CNP0418824.1 · C27H32N2O6 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{S},12~{R},13~{S},18~{R},19~{R})-3-hydroxy-13,18-dimethyl-19-[(1~{R})-1-methyl-2-oxo-2-(1~{H}-pyrrol-2-yl)ethyl]-20,21-dioxa-9-azatetracyclo[10.8.1.0^{1,9}.0^{2,7}]henicosa-2,4,6-triene-8,10-dione |
|---|---|
| COCONUT ID | CNP0418824.1 |
| InChIKey | VOVIXJKPXLCBEJ-WVYCKJFQSA-N |
| InChI | InChI=1S/C27H32N2O6/c1-15-8-4-5-9-16(2)25(17(3)24(32)19-11-7-13-28-19)35-27-23-18(10-6-12-20(23)30)26(33)29(27)22(31)14-21(15)34-27/h6-7,10-13,15-17,21,25,28,30H,4-5,8-9,14H2,1-3H3/t15-,16+,17-,21+,25+,27-/m0/s1 |
| SMILES | C[C@@H]1CCCC[C@H](C)[C@H]2CC(=O)N3C(=O)C4=CC=CC(O)=C4[C@@]3(O[C@H]1[C@@H](C)C(=O)C1=CC=CN1)O2 |
Properties
| Molecular Formula | C27H32N2O6 |
|---|---|
| Molecular Weight | 480.56 |
| Exact Mass | 480.22604 |
| Log P (ALogP) | 4.35 |
| TPSA | 108.93 |
| H-Bond Donors / Acceptors | 2 / 6 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.50 |
| NP-likeness | 0.56 |
Classification
| NP Pathway | |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Organoheterocyclic compounds |
| Chemical Class | Isoindoles and derivatives |
| Chemical Subclass | Isoindolines |
Reported in GR-MAPs Plants
| Ocimum sanctum | as “Ocimum tenuiflorum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “Ocimum tenuiflorum” in COCONUT |
References (1)
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.