Structure Database (LMSD)

Common Name
Physagulin D
Systematic Name
1α,3β,27-trihydroxywitha-5,24-dienolide 3-O-β-D-glucopyranoside
Synonyms
  • Daturataurin B
LM ID
LMST01160046
Formula
C34H52O11
Exact Mass
Calculate m/z
636.350965
Sum Composition
ST 28:4;O6;Hex
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]
Steroid conjugates [ST05]
Other Steroid conjugates [ST0505]

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)
ONUZSIYVENIZOQ-YFRGYWQISA-N
InChi (Click to copy)
InChI=1S/C34H52O11/c1-15-9-24(44-31(42)19(15)13-35)16(2)20-5-6-21-27-22(7-8-33(20,21)3)34(4)17(11-23(27)37)10-18(12-26(34)38)43-32-30(41)29(40)28(39)25(14-36)45-32/h11,16,18,20-30,32,35-41H,5-10,12-14H2,1-4H3/t16-,18+,20+,21-,22-,23+,24+,25+,26-,27-,28+,29-,30+,32+,33+,34-/m0/s1
SMILES (Click to copy)
[C@]12([C@H](O)C=C3C[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C[C@H](O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@H]3CC(C)=C(CO)C(=O)O3)CC[C@@]21[H])[H]

Other Databases

PubChem CID
14825632

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 6
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 611.37
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 4.10
Molar Refractivity 165.65

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