Protoneogracillin

CAT: 0013-GTR19220172-01Size: 1 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0013-GTR19220172-01Size:1 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

Description

Protoneogracillin is a furostanol glycoside with antifungal activity against the plant pathogen Pyricularia oryzae (MMDC 94.0 μM) and cytotoxicity against K562 leukemia cells (IC50 6.6 μM) . This compound is a research tool for studying antifungal mechanisms and anticancer activity in vitro.

CAS Number

191334-50-6

Field of Research

Infectious Disease & Virology

Smiles

[H][C@]12C[C@@]3 ([H]) [C@]4 ([H]) CC=C5C[C@H] (CC[C@]5 (C) [C@@]4 ([H]) CC[C@]3 (C) [C@@]1 ([H]) [C@H] (C) [C@@] (O) (CC[C@H] (C) CO[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) O2) O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@H]1O[C@@H]1O[C@@H] (C) [C@H] (O) [C@@H] (O) [C@H]1O

Molecular Formula

C51H84O23

Molecular Weight

1065.2

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Protoneogracillin

Protoneogracillin has been reported in Dioscorea futschauensis and Allium fistulosum with data available.

CAS Number	191334-50-6
PubChem CID	46906323
IUPAC Name	(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Formula	C51H84O23
Molecular Weight	1065.2
XLogP	-1.2
Topological Polar Surface Area	366
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	15
Heavy Atom Count	74
Formal Charge	0
Complexity	1920

SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O

InChI

InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1

InChIKey

GMCGZPQYTRHQRU-RDQBWXAHSA-N

Chemical Structure

2D Structure

CAS: 191334-50-6

CID: 46906323

Formula: C51H84O23

MW: 1065.2

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1065.2
XLogP3	-1.2
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	15
Exact Mass	1064.54033892
Monoisotopic Mass	1064.54033892
Topological Polar Surface Area	366 Å²
Heavy Atom Count	74
Formal Charge	0
Complexity	1920
Isotope Atom Count	0
Defined Atom Stereocenter Count	31
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-N8105-01	Protoneogracillin

Protoneogracillin

Chemical Information

Alternative Products

Popular Products