Prosapogenin

CNP0605491.0 · C42H66O17 · View on COCONUT ↗

2D Structure

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Identifiers

Name	Prosapogenin
IUPAC Name	bis[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2,3-dihydroxy-6~{b}-(hydroxymethyl)-4,6~{a},11,11,14~{b}-pentamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicene-4,8~{a}-dicarboxylate
COCONUT ID	CNP0605491.0
CAS	50647-08-0
InChIKey	YDQIRODFTJGGMP-UHFFFAOYSA-N
InChI	InChI=1S/C42H66O17/c1-37(2)10-11-41(36(55)59-34-31(52)29(50)27(48)23(17-44)57-34)12-13-42(18-45)19(20(41)14-37)6-7-24-38(3)15-21(46)32(53)40(5,25(38)8-9-39(24,42)4)35(54)58-33-30(51)28(49)26(47)22(16-43)56-33/h6,20-34,43-53H,7-18H2,1-5H3
SMILES	CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C5CCC43C)C2C1

Properties

Molecular Formula	C42H66O17
Molecular Weight	842.97
Exact Mass	842.43000
Log P (ALogP)	-1.24
TPSA	293.59
H-Bond Donors / Acceptors	11 / 17
Rotatable Bonds	7
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.11
NP-likeness	2.35

Classification

NP Pathway	Terpenoids
NP Superclass	Triterpenoids
NP Class	Oleanane triterpenoids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Steroids and steroid derivatives
Chemical Subclass	Hydroxysteroids

Reported in GR-MAPs Plants

Gymnema sylvester	as “Gymnema sylvestre” in COCONUT

References (1)

10.1002/JCCS.199900114

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.

COCONUT Compound