Structure Database (LMSD)
Common Name
Punicesterone C
Systematic Name
20,22α-O-isopropylidene-2β,3β,14α,20R,22R-pentahydroxy-5β-ergost-7-en-6one
Synonyms
LM ID
LMST01031290
Formula
Exact Mass
Calculate m/z
518.36074
Sum Composition
Status
Active
3D model of Punicesterone C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OHZSMTMLHURXAU-SXFGWPQWSA-N
InChi (Click to copy)
InChI=1S/C31H50O6/c1-17(2)18(3)13-26-30(8,37-27(4,5)36-26)25-10-12-31(35)20-14-22(32)21-15-23(33)24(34)16-28(21,6)19(20)9-11-29(25,31)7/h14,17-19,21,23-26,33-35H,9-13,15-16H2,1-8H3/t18-,19-,21-,23+,24-,25-,26+,28+,29+,30+,31+/m0/s1
SMILES (Click to copy)
C12=CC(=O)[C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@]3(C)OC(C)(C)O[C@@H]3C[C@H](C)C(C)C)CC[C@@]21O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Aspergillus puniceus
(#41744)
Eurotiomycetes
(#147545)
Punicesterones A-G, polyhydroxylated mycoecdysteroids from the deep-sea-derived fungus Aspergillus puniceus SCSIO z021.,
Phytochemistry, 2022
Phytochemistry, 2022
Pubmed ID:
36372238
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
530.52
Topological Polar Surface Area
100.36
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
6.50
Molar Refractivity
144.57
Admin
Created at
21st Nov 2022
Updated at
21st Nov 2022