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COCONUT Compound
DTXSID401099024
CNP0347514.1 · C27H34O9 · View on COCONUT ↗
2D Structure
Identifiers
| Name | DTXSID401099024 |
|---|---|
| IUPAC Name | methyl 2-[(1~{R},2~{R},4~{S},7~{S},8~{S},11~{R},12~{R},13~{S},16~{R},17~{S})-7-(3-furyl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-13-yl]acetate |
| COCONUT ID | CNP0347514.1 |
| CAS | 111004-32-1 |
| InChIKey | BPAWUWIFAKISJD-HTWQUKHMSA-N |
| InChI | InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3/t14-,15+,17+,18-,20+,21-,24+,25+,26+,27-/m1/s1 |
| SMILES | COC(=O)C[C@@H]1OC(C)(C)[C@H]2[C@H](O)C(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=COC=C5)OC(=O)[C@H]5O[C@]543)[C@@]12C |
Properties
| Molecular Formula | C27H34O9 |
|---|---|
| Molecular Weight | 502.56 |
| Exact Mass | 502.22028 |
| Log P (ALogP) | 2.74 |
| TPSA | 124.80 |
| H-Bond Donors / Acceptors | 1 / 9 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.49 |
| NP-likeness | 2.98 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Limonoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Steroid lactones |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” 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.