Structure Database (LMSD)
Common Name
Parrisaponin
Systematic Name
3-O-(Rhaa1-4Rhaa1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3β-ol
Synonyms
- (25R)-spirost-5-en-3beta-ol 3-O-alpha-L-rhamnopyranosyl-(1-4)-alpha-L-rhamnopyranosyl-(1-4)-[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranoside
3D model of Parrisaponin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
OZIHYFWYFUSXIS-HDDFSWBLSA-N
InChi (Click to copy)
InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,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-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)[C@@H](O)[C@H](O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)C)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3[C@@H]([C@]4(OC[C@H](C)CC4)O[C@H]3C[C@@]21[H])C)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
71
Rings
10
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
940.42
Topological Polar Surface Area
307.02
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
20
logP
7.25
Molar Refractivity
256.75
Admin
Created at
-
Updated at
3rd Sep 2021