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COCONUT Compound
staminol D
CNP0310374.2 · C31H36O10 · View on COCONUT ↗
2D Structure
Identifiers
| Name | staminol D |
|---|---|
| IUPAC Name | [(2~{S},3~{S},4~{R},4~{a}~{S},4~{b}~{R},8~{a}~{R},10~{R},10~{a}~{R})-6,10-diacetoxy-2,10~{a}-dihydroxy-2,4~{b},8,8-tetramethyl-1,7-dioxo-3-vinyl-3,4,4~{a},8~{a},9,10-hexahydrophenanthren-4-yl] benzoate |
| COCONUT ID | CNP0310374.2 |
| InChIKey | XBLOXIMBZRFVEK-KPKFSDCZSA-N |
| InChI | InChI=1S/C31H36O10/c1-8-19-23(41-26(35)18-12-10-9-11-13-18)24-29(6)15-20(39-16(2)32)25(34)28(4,5)21(29)14-22(40-17(3)33)31(24,38)27(36)30(19,7)37/h8-13,15,19,21-24,37-38H,1,14H2,2-7H3/t19-,21-,22+,23+,24+,29-,30-,31-/m0/s1 |
| SMILES | C=C[C@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@@]3(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C(=O)[C@@]1(C)O |
Properties
| Molecular Formula | C31H36O10 |
|---|---|
| Molecular Weight | 568.62 |
| Exact Mass | 568.23085 |
| Log P (ALogP) | 2.71 |
| TPSA | 153.50 |
| H-Bond Donors / Acceptors | 2 / 10 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.31 |
| NP-likeness | 2.37 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Jatrophane diterpenoids |
| Chemical Superclass | Benzenoids |
| Chemical Class | Benzene and substituted derivatives |
| Chemical Subclass | Benzoic acids and derivatives |
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.