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COCONUT Compound

arjungenin

CNP0252493.1 · C30H48O6 · View on COCONUT ↗

2D Structure

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Identifiers

Namearjungenin
IUPAC Name(1~{S},4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
COCONUT IDCNP0252493.1
CAS58880-25-4
InChIKeyIFIQVSCCFRXSJV-NWCCWSSZSA-N
InChIInChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1
SMILESCC1(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)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O

Properties

Molecular FormulaC30H48O6
Molecular Weight504.71
Exact Mass504.34509
Log P (ALogP)4.15
TPSA118.22
H-Bond Donors / Acceptors5 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.36
NP-likeness3.18

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassOleanane triterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassHydroxysteroids

Reported in GR-MAPs Plants

Terminalia arjuna as “Terminalia arjuna” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT

References (13)

  1. 10.1002/PCA.643
  2. 10.1007/S10600-011-9968-3
  3. 10.1016/0031-9422(95)00641-9
  4. 10.1016/J.PHYTOCHEM.2006.07.017
  5. 10.1016/S0031-9422(98)00154-X
  6. 10.1016/S0367-326X(01)00295-7
  7. 10.1016/S0731-7085(01)00590-8
  8. 10.1021/NP9704617
  9. 10.1021/NP990581+
  10. 10.1021/np990581+
  11. 10.1248/CPB.48.1114
  12. 10.2307/4113288
  13. 10.3109/13880209409083014

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.