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COCONUT Compound

Oleanolic aldehyde

CNP0209481.3 · C30H48O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameOleanolic aldehyde
IUPAC Name(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-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}-carbaldehyde
COCONUT IDCNP0209481.3
CAS17020-22-3
InChIKeySTHRNDDZYFUIDO-OSQDELBUSA-N
InChIInChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
SMILESCC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Properties

Molecular FormulaC30H48O2
Molecular Weight440.71
Exact Mass440.36543
Log P (ALogP)7.35
TPSA37.30
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.34
NP-likeness3.33

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassOleanane triterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTriterpenoids

Reported in GR-MAPs Plants

Gymnema sylvester as “Gymnema sylvestre” in COCONUT

References (16)

  1. 10.1007/BF00579142
  2. 10.1007/BF00580051
  3. 10.1016/0031-9422(73)80709-5
  4. 10.1016/0168-9452(90)90079-4
  5. 10.1016/J.PHYTOL.2008.07.007
  6. 10.1016/S0031-9422(00)81694-5
  7. 10.1016/S0031-9422(01)00329-6
  8. 10.1016/S0031-9422(96)00518-3
  9. 10.1016/j.phytol.2008.07.007
  10. 10.1021/NP000321O
  11. 10.1021/NP50028A021
  12. 10.1021/NP50034A017
  13. 10.1021/NP800360A
  14. 10.1021/np800360a
  15. 10.1080/14786419.2012.662646
  16. 10.1515/ZNB-2008-0717

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.