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COCONUT Compound
84605-18-5
CNP0243356.3 · C30H50O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 84605-18-5 |
|---|---|
| IUPAC Name | (3~{R},6~{S},8~{R},9~{S},11~{S},12~{S},14~{S},15~{R},16~{R})-15-[(2~{S},5~{R})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-6,9,14-triol |
| COCONUT ID | CNP0243356.3 |
| InChIKey | WENNXORDXYGDTP-IZEKEORKSA-N |
| InChI | InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29?,30+/m0/s1 |
| SMILES | CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56CC46CC[C@]23C)O1 |
Properties
| Molecular Formula | C30H50O5 |
|---|---|
| Molecular Weight | 490.73 |
| Exact Mass | 490.36582 |
| Log P (ALogP) | 4.44 |
| TPSA | 90.15 |
| H-Bond Donors / Acceptors | 4 / 5 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.46 |
| NP-likeness | 3.48 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Cycloartane triterpenoids |
| 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.