Structure Database (LMSD)
Common Name
Taraxastane-3beta,20beta,28-triol
Systematic Name
Synonyms
3D model of Taraxastane-3beta,20beta,28-triol
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
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Eclipta alba
(#2448053)
Magnoliopsida
(#3398)
Triterpenoids.,
Nat Prod Rep, 2000
Nat Prod Rep, 2000
Pubmed ID:
11072894
String Representations
InChiKey (Click to copy)
DGQPJVLUXGVGSA-HPUXEECSSA-N
InChi (Click to copy)
InChI=1S/C30H52O3/c1-19-24-20-8-9-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,6)27(20,5)14-16-30(24,18-31)17-15-29(19,7)33/h19-24,31-33H,8-18H2,1-7H3/t19-,20+,21?,22?,23-,24+,26-,27+,28+,29-,30-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@]4([H])[C@@]5([H])[C@H](C)[C@@](C)(O)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
492.13
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
7.05
Molar Refractivity
135.06
Admin
Created at
23rd Jul 2021
Updated at
23rd Jul 2021