Structure Database (LMSD)

Common Name
Physagulin B
Systematic Name
15α-acetoxy-5α-chloro-6β,14α-dihydroxy-1-oxo-witha2,16,24-trien-26,22-olide
Synonyms
LM ID
LMST01160044
Formula
C30H39O7Cl
Exact Mass
Calculate m/z
546.238433
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 angulata (#113208)
Magnoliopsida (#3398)
Three New Withanolides, Physagulins A, B and D from Physalis angulata L,
Chem Pharm Bull (Tokyo), 1992

String Representations

InChiKey (Click to copy)
YTYRPIHQJLEEEG-DTRRUJLXSA-N
InChi (Click to copy)
InChI=1S/C30H39ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,34,36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(Cl)CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)C([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
10437463

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 526.66
Topological Polar Surface Area 112.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 5.62
Molar Refractivity 143.58

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