Structure Database (LMSD)

Systematic Name
12β, 20S,-trihydroxydammar-23-en-3,25-dione
Synonyms
LM ID
LMPR01060034
Status
Active
Exact Mass
Calculate m/z
458.33961
Formula


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)
BMIMOWADDLDWRE-DNYNESNBSA-N
InChi (Click to copy)
InChI=1S/C29H46O4/c1-18(30)9-8-13-29(7,33)19-10-15-28(6)24(19)20(31)17-22-26(4)14-12-23(32)25(2,3)21(26)11-16-27(22,28)5/h8-9,19-22,24,31,33H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,22+,24-,26-,27+,28+,29-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@]([H])([C@@](C)(O)C/C=C/C(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)C1=O

References

Reference
Triterpenoids from Walsura trichostemon.
J Nat Med, 2021
DOI: 10.1007/s11418-021-01483-4
PMID: 33481181

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Walsura (#2625570)
Magnoliopsida (#3398)
Triterpenoids from Walsura trichostemon.,
J Nat Med, 2021
Pubmed ID: 33481181

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 488.06
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.07
Molar Refractivity 131.48

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Created at
26th Feb 2021
Updated at
26th Feb 2021