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COCONUT Compound
14-deoxo-14-O-acetylorthosiphol Y
CNP0261597.1 · C26H36O9 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 14-deoxo-14-O-acetylorthosiphol Y |
|---|---|
| IUPAC Name | [(4~{a}~{R},4~{b}~{S},5~{R},7~{R},8~{S},8~{a}~{R},9~{R},10~{a}~{R})-3,8-diacetoxy-5,8~{a}-dihydroxy-1,1,4~{a},7-tetramethyl-2-oxo-7-vinyl-5,6,8,9,10,10~{a}-hexahydro-4~{b}~{H}-phenanthren-9-yl] acetate |
| COCONUT ID | CNP0261597.1 |
| InChIKey | NGVCCVAPMLTLBG-PVWLZHGISA-N |
| InChI | InChI=1S/C26H36O9/c1-9-24(7)11-16(30)20-25(8)12-17(33-13(2)27)21(31)23(5,6)18(25)10-19(34-14(3)28)26(20,32)22(24)35-15(4)29/h9,12,16,18-20,22,30,32H,1,10-11H2,2-8H3/t16-,18+,19-,20-,22+,24+,25+,26+/m1/s1 |
| SMILES | C=C[C@@]1(C)C[C@@H](O)[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@H]1OC(C)=O |
Properties
| Molecular Formula | C26H36O9 |
|---|---|
| Molecular Weight | 492.57 |
| Exact Mass | 492.23593 |
| Log P (ALogP) | 2.24 |
| TPSA | 136.43 |
| H-Bond Donors / Acceptors | 2 / 9 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.34 |
| NP-likeness | 2.77 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Pimarane and Isopimarane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Hydroxysteroids |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” in COCONUT |
|---|
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.