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COCONUT Compound
DTXSID001281663
CNP0180926.1 · C31H54O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | DTXSID001281663 |
|---|---|
| IUPAC Name | (3~{S},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-7-ethoxy-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol |
| COCONUT ID | CNP0180926.1 |
| CAS | 864759-88-6 |
| InChIKey | XBQKHGCOJAYDPO-CSJVVZOASA-N |
| InChI | InChI=1S/C31H54O2/c1-8-22(20(3)4)11-10-21(5)25-12-13-26-29-27(15-17-31(25,26)7)30(6)16-14-24(32)18-23(30)19-28(29)33-9-2/h19-22,24-29,32H,8-18H2,1-7H3/t21-,22+,24+,25-,26+,27+,28+,29+,30+,31-/m1/s1 |
| SMILES | CCO[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CC[C@H](CC)C(C)C)CC[C@H]3[C@H]12 |
Properties
| Molecular Formula | C31H54O2 |
|---|---|
| Molecular Weight | 458.77 |
| Exact Mass | 458.41238 |
| Log P (ALogP) | 8.04 |
| TPSA | 29.46 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.37 |
| NP-likeness | 2.62 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Stigmastane steroids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Stigmastanes and derivatives |
Reported in GR-MAPs Plants
| Emblica officinalis | as “Phyllanthus emblica” 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.