Tarasaponin IV

CAT: 0013-GTR19189581Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19189581Size:25 mg

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Description

Tarasaponin IV is an oleanane-type triterpene saponin isolated from Aralia elata bark. It is a research compound studied in vitro and in vivo for its potential anti-cancer properties, including effects on cell proliferation and apoptosis.

CAS Number

156980-31-3

Smiles

[H][C@@]12CC (C) (C) CC[C@@]1 (CC[C@]1 (C) C2=CC[C@]2 ([H]) [C@@]3 (C) CC[C@H] (O[C@@H]4O[C@@H] ([C@@H] (O[C@@H]5O[C@@H] (CO) [C@H] (O) [C@H]5O) [C@H] (O) [C@H]4O[C@@H]4O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]4O) C (O) =O) C (C) (C) [C@]3 ([H]) CC[C@@]12C) C (=O) O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O |t:15|

Molecular Formula

C53H84O23

Molecular Weight

1089.232

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Tarasaponin IV

Tarasaponin IV has been reported in Aralia elata with data available.

CAS Number	156980-31-3
PubChem CID	56683127
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular Formula	C53H84O23
Molecular Weight	1089.2
XLogP	1.2
Topological Polar Surface Area	371
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	13
Heavy Atom Count	76
Formal Charge	0
Complexity	2140

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O

InChI

InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-40(74-44-36(63)33(60)30(57)24(19-54)69-44)38(65)39(41(75-46)42(66)67)73-43-35(62)32(59)26(21-56)70-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)/t23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41-,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1

InChIKey

XYCUSPPPIYQSLD-MPZQIDBGSA-N

Chemical Structure

2D Structure

CAS: 156980-31-3

CID: 56683127

Formula: C53H84O23

MW: 1089.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1089.2
XLogP3	1.2
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	13
Exact Mass	1088.54033892
Monoisotopic Mass	1088.54033892
Topological Polar Surface Area	371 Å²
Heavy Atom Count	76
Formal Charge	0
Complexity	2140
Isotope Atom Count	0
Defined Atom Stereocenter Count	27
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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