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COCONUT Compound
3-(hydroxymethyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
CNP0203033.0 · C15H10N2O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 3-(hydroxymethyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
|---|---|
| IUPAC Name | 3-(hydroxymethyl)-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| COCONUT ID | CNP0203033.0 |
| InChIKey | NGLFCPGASUBUBB-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H10N2O2/c18-8-9-7-12-14-11(5-6-16-12)10-3-1-2-4-13(10)17(14)15(9)19/h1-7,18H,8H2 |
| SMILES | O=C1C(CO)=CC2=C3C(=CC=N2)C2=CC=CC=C2N13 |
Properties
| Molecular Formula | C15H10N2O2 |
|---|---|
| Molecular Weight | 250.26 |
| Exact Mass | 250.07423 |
| Log P (ALogP) | 1.93 |
| TPSA | 54.60 |
| H-Bond Donors / Acceptors | 1 / 4 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.56 |
| NP-likeness | 0.08 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Tryptophan alkaloids |
| NP Class | Carboline alkaloids |
| Chemical Superclass | Alkaloids and derivatives |
| Chemical Class | Indolonaphthyridine alkaloids |
| Chemical Subclass | Indolonaphthyridine alkaloids |
Reported in GR-MAPs Plants
| Vitex negundo | as “Vitex negundo” in COCONUT |
|---|
References (3)
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.