Structure Database (LMSD)
Common Name
Penicisteroid G
Systematic Name
16β-acetoxy-ergosta-22E-en-3β,,5α,6β,7β,tetraol
Synonyms
- 16beta-acetoxy-3beta,,5alpha,6beta,7beta-tetrahydroxyergost-5,22E-diene
LM ID
LMST01031168
Formula
Exact Mass
Calculate m/z
506.36074
Sum Composition
Status
Active
3D model of Penicisteroid G
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)
YPVCIWCUGYKDFP-XUGZGNRJSA-N
InChi (Click to copy)
InChI=1S/C30H50O6/c1-16(2)17(3)8-9-18(4)25-23(36-19(5)31)14-22-24-21(11-12-28(22,25)6)29(7)13-10-20(32)15-30(29,35)27(34)26(24)33/h8-9,16-18,20-27,32-35H,10-15H2,1-7H3/b9-8+/t17-,18+,20-,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@H](OC(C)=O)C[C@@]4([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@@]2(O)C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Penicillium granulatum
(#395885)
Eurotiomycetes
(#147545)
Steroids from the Deep-Sea-Derived Fungus Penicillium granulatum MCCC 3A00475 Induced Apoptosis via Retinoid X Receptor (RXR)-α Pathway.,
Mar Drugs, 2019
Mar Drugs, 2019
Pubmed ID:
30893778
DOI:
10.3390/md17030178
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
525.58
Topological Polar Surface Area
107.22
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
5.52
Molar Refractivity
141.27
Admin
Created at
26th Feb 2021
Updated at
26th Feb 2021