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COCONUT Compound
CNP0291929.3
CNP0291929.3 · C56H78O12S · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0291929.3 |
|---|---|
| InChIKey | OCURLCGFNKYNMO-GZBQOVFZSA-N |
| InChI | InChI=1S/C56H78O12S/c1-27-21-41(67-49(63)33(27)25-57)29(3)35-9-11-37-31-23-47(55(65)45(61)15-13-43(59)53(55,7)39(31)17-19-51(35,37)5)69-48-24-32-38-12-10-36(30(4)42-22-28(2)34(26-58)50(64)68-42)52(38,6)20-18-40(32)54(8)44(60)14-16-46(62)56(48,54)66/h13-16,29-32,35-42,45-48,57-58,61-62,65-66H,9-12,17-26H2,1-8H3/t29-,30-,31-,32-,35+,36+,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-,51+,52+,53-,54-,55+,56+/m0/s1 |
| SMILES | CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](S[C@H]5C[C@H]6[C@@H]7CC[C@H]([C@H](C)[C@@H]8CC(C)=C(CO)C(=O)O8)[C@@]7(C)CC[C@@H]6[C@@]6(C)C(=O)C=C[C@H](O)[C@@]56O)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 |
Properties
| Molecular Formula | C56H78O12S |
|---|---|
| Molecular Weight | 975.29 |
| Exact Mass | 974.52140 |
| Log P (ALogP) | 6.38 |
| TPSA | 208.12 |
| H-Bond Donors / Acceptors | 6 / 13 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 4 |
| QED Drug-likeness | 0.15 |
| NP-likeness | 1.70 |
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.