Structure Database (LMSD)
Systematic Name
2β,3β,6,20R,25-pentahydroxycholesta-5,8(14),9(11)-trien-7,22-dione
Synonyms
LM ID
LMST01010529
Formula
Exact Mass
Calculate m/z
474.261755
Sum Composition
Status
Active
3D model of
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
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Cyanotis arachnoidea
(#1503182)
Magnoliopsida
(#3398)
Highly Oxidized Ecdysteroids from a Commercial Cyanotis arachnoidea Root Extract as Potent Blood-Brain Barrier Protective Agents.,
J Nat Prod, 2023
J Nat Prod, 2023
Pubmed ID:
36825873
String Representations
InChiKey (Click to copy)
QNPLHBQSPYAHLZ-RBRSYRCZSA-N
InChi (Click to copy)
InChI=1S/C27H38O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h8,17-19,28-29,31,33-34H,6-7,9-13H2,1-5H3/t17-,18+,19+,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)CC2=C(O)C(=O)C3=C4CC[C@]([H])([C@](O)(C)C(=O)CCC(O)(C)C)[C@@]4(C)CC=C3[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
474.55
Topological Polar Surface Area
135.29
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
3.96
Molar Refractivity
127.78
Admin
Created at
5th May 2023
Updated at
17th May 2023