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COCONUT Compound

ABIETIC ACID

CNP0220938.1 · C20H30O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameABIETIC ACID
IUPAC Name(1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-7-isopropyl-1,4~{a}-dimethyl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthrene-1-carboxylic acid
COCONUT IDCNP0220938.1
CAS514-10-3, 8050-09-7, 15522-12-0, 10248-55-2
InChIKeyRSWGJHLUYNHPMX-ONCXSQPRSA-N
InChIInChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILESCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1

Properties

Molecular FormulaC20H30O2
Molecular Weight302.46
Exact Mass302.22458
Log P (ALogP)5.21
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.76
NP-likeness2.87

Classification

NP PathwayTerpenoids
NP SuperclassDiterpenoids
NP ClassAbietane diterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassDiterpenoids

Reported in GR-MAPs Plants

Asparagus racemosus as “Asparagus racemosus” in COCONUT

References (50)

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  38. 10.1021/NP990170T
  39. 10.1038/SREP23436
  40. 10.1055/S-2007-969186

Showing 40 of 50. See all references on 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.