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COCONUT Compound
Momilactone B
CNP0222320.2 · C20H26O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Momilactone B |
|---|---|
| IUPAC Name | (1~{S},2~{S},5~{R},9~{R},12~{R},18~{R})-13-hydroxy-5,12-dimethyl-5-vinyl-10,14-dioxapentacyclo[11.2.2.1^{1,9}.0^{2,7}.0^{12,18}]octadec-7-en-11-one |
| COCONUT ID | CNP0222320.2 |
| InChIKey | SONPFFIKLYCKOY-QISRQIBJSA-N |
| InChI | InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14+,15-,17+,18-,19-,20?/m0/s1 |
| SMILES | C=C[C@]1(C)CC[C@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]23CCC4(O)OC3)C1 |
Properties
| Molecular Formula | C20H26O4 |
|---|---|
| Molecular Weight | 330.42 |
| Exact Mass | 330.18311 |
| Log P (ALogP) | 2.97 |
| TPSA | 55.76 |
| H-Bond Donors / Acceptors | 1 / 4 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.59 |
| NP-likeness | 3.84 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Pimarane and Isopimarane diterpenoids |
| Chemical Superclass | Organoheterocyclic compounds |
| Chemical Class | Naphthopyrans |
| Chemical Subclass | Naphthopyrans |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” 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.