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COCONUT Compound
staminol C
CNP0236845.1 · C38H44O12 · View on COCONUT ↗
2D Structure
Identifiers
| Name | staminol C |
|---|---|
| IUPAC Name | [(2~{S},3~{S},4~{R},4~{a}~{S},4~{b}~{S},5~{R},6~{S},7~{S},8~{a}~{S},10~{R},10~{a}~{R})-5,10-diacetoxy-7-benzoyloxy-2,6,10~{a}-trihydroxy-2,4~{b},8,8-tetramethyl-1-oxo-3-vinyl-4,4~{a},5,6,7,8~{a},9,10-octahydro-3~{H}-phenanthren-4-yl] benzoate |
| COCONUT ID | CNP0236845.1 |
| InChIKey | UIOAMSFHGBMZTF-MYFRPNQSSA-N |
| InChI | InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(27(41)31(36)48-21(3)40)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38-/m0/s1 |
| SMILES | C=C[C@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@](O)(C(=O)[C@@]1(C)O)[C@H](OC(C)=O)C[C@H]1C(C)(C)[C@H](OC(=O)C3=CC=CC=C3)[C@H](O)[C@H](OC(C)=O)[C@@]12C |
Properties
| Molecular Formula | C38H44O12 |
|---|---|
| Molecular Weight | 692.76 |
| Exact Mass | 692.28328 |
| Log P (ALogP) | 3.21 |
| TPSA | 182.96 |
| H-Bond Donors / Acceptors | 3 / 12 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.22 |
| NP-likeness | 2.13 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Pimarane and Isopimarane diterpenoids |
| Chemical Superclass | Organic acids and derivatives |
| Chemical Class | Carboxylic acids and derivatives |
| Chemical Subclass | Tetracarboxylic 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.