Structure Database (LMSD)

Common Name
Physagulin K
Systematic Name
15α-acetoxy-5α,6β,14β,17β-tetrahydroxy-1-oxo-witha2,24-dien-26,22-olide
Synonyms
LM ID
LMST01160041
Formula
C30H42O9
Exact Mass
Calculate m/z
546.282885
Sum Composition
ST 30:6;O9
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Withanolides and derivatives [ST0116]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physalis nicandroides (#304159)
Magnoliopsida (#3398)
Withanolide-Type Steroids from Physalis nicandroides Inhibit HIV Transcription.,
J Nat Prod, 2021
Pubmed ID: 34549952

String Representations

InChiKey (Click to copy)
URZHQDOZWJFQSH-SXLGBMPDSA-N
InChi (Click to copy)
InChI=1S/C30H42O9/c1-15-12-21(39-25(34)16(15)2)17(3)29(36)14-24(38-18(4)31)30(37)20-13-23(33)28(35)10-7-8-22(32)27(28,6)19(20)9-11-26(29,30)5/h7-8,17,19-21,23-24,33,35-37H,9-14H2,1-6H3/t17-,19+,20-,21-,23-,24+,26-,27+,28+,29-,30-/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@](O)([C@@](C)([H])[C@H]3CC(C)=C(C)C(=O)O3)C[C@H](OC(=O)C)[C@]21O)[H]

Other Databases

PubChem CID
85470089

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 531.67
Topological Polar Surface Area 152.66
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.85
Molar Refractivity 141.94

Admin

Created at
28th Sep 2021
Updated at
28th Sep 2021