Gynosaponin TN2

CNP0192850.3 · C42H72O13 · View on COCONUT ↗

2D Structure

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Identifiers

Name	Gynosaponin TN2
IUPAC Name	(2~{R},3~{R},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(1~{S})-1,5-dimethyl-1-[(2~{R},3~{R},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hex-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
COCONUT ID	CNP0192850.3
CAS	77658-95-8
InChIKey	UWUZNWOONZAPGM-ZCSYAMIWSA-N
InChI	InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-34(50)32(48)30(46)25(54-37)19-52-36-33(49)31(47)29(45)21(3)53-36)22-12-15-41(8)28(22)23(43)17-27-39(6)18-24(44)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1
SMILES	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C

Properties

Molecular Formula	C42H72O13
Molecular Weight	785.02
Exact Mass	784.49729
Log P (ALogP)	2.15
TPSA	218.99
H-Bond Donors / Acceptors	9 / 13
Rotatable Bonds	9
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.15
NP-likeness	2.62

Classification

NP Pathway	Terpenoids
NP Superclass	Triterpenoids
NP Class	Dammarane and Protostane 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 (5)

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