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COCONUT Compound
CNP0231807.1
CNP0231807.1 · C46H72O20 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0231807.1 |
|---|---|
| InChIKey | JWDQOQNZKABFDG-KCZQQSFZSA-N |
| InChI | InChI=1S/C46H72O20/c1-18-11-27(62-41(59)23(18)14-47)19(2)24-7-8-25-22-6-5-20-12-21(13-31(50)46(20,4)26(22)9-10-45(24,25)3)61-43-37(56)35(54)33(52)30(65-43)17-60-42-39(58)36(55)40(29(16-49)64-42)66-44-38(57)34(53)32(51)28(15-48)63-44/h5,19,21-22,24-40,42-44,47-58H,6-17H2,1-4H3/t19-,21+,22-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,42+,43+,44-,45+,46-/m0/s1 |
| SMILES | CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1 |
Properties
| Molecular Formula | C46H72O20 |
|---|---|
| Molecular Weight | 945.06 |
| Exact Mass | 944.46169 |
| Log P (ALogP) | -2.37 |
| TPSA | 324.44 |
| H-Bond Donors / Acceptors | 12 / 20 |
| Rotatable Bonds | 12 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.07 |
| NP-likeness | 2.43 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Ergostane steroids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Withania somnifera | as “Withania somnifera” 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.