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COCONUT Compound
SCHEMBL14030579
CNP0260248.7 · C32H50O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | SCHEMBL14030579 |
|---|---|
| IUPAC Name | (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid |
| COCONUT ID | CNP0260248.7 |
| InChIKey | YJBVHJIKNLBFDX-HKWSZZOUSA-N |
| InChI | InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23?,24?,25-,26+,28-,29-,30-,31-,32-/m1/s1 |
| SMILES | CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O |
Properties
| Molecular Formula | C32H50O4 |
|---|---|
| Molecular Weight | 498.75 |
| Exact Mass | 498.37091 |
| Log P (ALogP) | 7.66 |
| TPSA | 63.60 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.31 |
| NP-likeness | 3.17 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Serratane triterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Boswellia serrata | as “Boswellia serrata” 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.