Cassane diterpenoids with α-glucosidase inhibitory activity from the fruits of Pterolobium macropterum

Sarot Cheenpracha, Ratchanaporn Chokchaisiri, Lucksagoon Ganranoo, Sareeya Bureekaew, Thunwadee Limtharakul and Surat Laphookhieo

Beilstein J. Org. Chem. 2023, 19, 658–665. https://doi.org/10.3762/bjoc.19.47

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Figure 1

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₀H₃₀O₄
Molecular Weight	334.45 g/mol
Exact Mass	334.2144 Da
InChI	InChI=1S/C20H30O4/c1-17(2)8-5-9-18(3)13-11-20(23)15(10-16(21)24-20)19(4,22)12(13)6-7-14(17)18/h10,12-14,22-23H,5-9,11H2,1-4H3/t12-,13+,14+,18-,19+,20-/m1/s1
InChIKey	OLNFTPHEFDFICX-NTSZXJHNSA-N
SMILES	CC1(C)CCC[C@]2(C)[C@@]3([H])C[C@@]4(C(=CC(=O)O4)[C@](C)([C@]3([H])CC[C@@]12[H])O)O
Number of Atoms	54
Number of H-Bond Acceptors	4
Number of H-Bond Donors	2
Atoms in the Largest π-System	5
XLogP	4.6

Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)