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COCONUT Compound
Arjunic acid
CNP0226872.3 · C30H48O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Arjunic acid |
|---|---|
| IUPAC Name | (1~{S},4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-1,10,11-trihydroxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid |
| COCONUT ID | CNP0226872.3 |
| CAS | 31298-06-3 |
| InChIKey | XJMYUPJDAFKICJ-YZTGESMESA-N |
| InChI | InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1 |
| SMILES | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O |
Properties
| Molecular Formula | C30H48O5 |
|---|---|
| Molecular Weight | 488.71 |
| Exact Mass | 488.35017 |
| Log P (ALogP) | 5.18 |
| TPSA | 97.99 |
| H-Bond Donors / Acceptors | 4 / 4 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.38 |
| NP-likeness | 3.16 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Oleanane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Triterpenoids |
Reported in GR-MAPs Plants
| Terminalia arjuna | as “Terminalia arjuna” in COCONUT |
|---|
References (14)
- 10.1002/PCA.643
- 10.1007/S10600-011-9969-2
- 10.1016/0031-9422(91)83075-V
- 10.1016/J.PHYTOCHEM.2009.06.020
- 10.1016/S0031-9422(00)84538-0
- 10.1016/S0031-9422(98)00154-X
- 10.1016/S0731-7085(01)00590-8
- 10.1021/NP000486X
- 10.1021/NP0100237
- 10.1021/NP50045A039
- 10.1021/np000486x
- 10.1021/np0100237
- 10.1055/S-2006-959380
- 10.4268/CJCMM20100813
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.