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COCONUT Compound
(3S,5S,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2R)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CNP0253271.2 · C48H80O18 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (3S,5S,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2R)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
|---|---|
| COCONUT ID | CNP0253271.2 |
| InChIKey | LNTGIIOHABLYMJ-NCMJIXJKSA-N |
| InChI | InChI=1S/C48H80O18/c1-23(2)9-8-15-47(7,66-42-39(60)36(57)33(54)27(20-50)62-42)25-12-16-45(5)24(25)10-11-30-46(45,6)17-13-29-44(3,4)31(14-18-48(29,30)22-52)64-43-40(37(58)34(55)28(21-51)63-43)65-41-38(59)35(56)32(53)26(19-49)61-41/h9,22,24-43,49-51,53-60H,8,10-21H2,1-7H3/t24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,45-,46-,47-,48-/m1/s1 |
| SMILES | CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C |
Properties
| Molecular Formula | C48H80O18 |
|---|---|
| Molecular Weight | 945.15 |
| Exact Mass | 944.53447 |
| Log P (ALogP) | 0.18 |
| TPSA | 294.98 |
| H-Bond Donors / Acceptors | 11 / 18 |
| Rotatable Bonds | 14 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.06 |
| NP-likeness | 2.10 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Dammarane and Protostane triterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Gymnema sylvester | as “Gymnema sylvestre” 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.