Structure Database (LMSD)

Common Name
Withanolide
Systematic Name
(1S,2R,6S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one
Synonyms
LM ID
LMST01160018
Status
Active
Exact Mass
Calculate m/z
470.26684
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
SASUFNRGCZMRFD-LYOLWDNZSA-N
InChi (Click to copy)
InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28?/m0/s1
SMILES (Click to copy)
O1[C@]2([H])C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@](C)([C@@]5([H])CC(C)=C(C)C(=O)O5)O)[C@@]4(C)CC[C@]3([H])[C@]3(C(C=C[C@@H](C132)O)=O)C

References

Other Databases

KEGG ID
HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 6
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 460.98
Topological Polar Surface Area 98.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.93
Molar Refractivity 127.07

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Created at
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Updated at
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