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COCONUT Compound
12-hydroxy-13-methoxy-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
CNP0215243.0 · C15H10N2O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 12-hydroxy-13-methoxy-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one |
|---|---|
| IUPAC Name | 12-hydroxy-13-methoxy-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 | CNP0215243.0 |
| InChIKey | SBLVOIXJMMAFJZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H10N2O3/c1-20-13-7-11-9(6-12(13)18)8-4-5-16-10-2-3-14(19)17(11)15(8)10/h2-7,18H,1H3 |
| SMILES | COC1=CC2=C(C=C1O)C1=CC=NC3=C1N2C(=O)C=C3 |
Properties
| Molecular Formula | C15H10N2O3 |
|---|---|
| Molecular Weight | 266.26 |
| Exact Mass | 266.06914 |
| Log P (ALogP) | 2.15 |
| TPSA | 63.83 |
| H-Bond Donors / Acceptors | 1 / 5 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.57 |
| NP-likeness | 0.67 |
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 (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.