Structure Database (LMSD)

Common Name
Dracocephalumoid E
Systematic Name
(8S,9S,10S,16S)-8(9),12(16)-diepoxy-17(15-16),18(4-3)-diabeo-abieta-3,5,12-triene-7,11,14-trione
Synonyms
LM ID
LMPR0104050025
Status
Active
Exact Mass
Calculate m/z
340.131075
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)
RONAXPUMYPPEOK-FABONIEZSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-9-5-6-18(4)13(11(9)3)8-14(21)19-16(22)12-7-10(2)24-15(12)17(23)20(18,19)25-19/h8,10H,5-7H2,1-4H3/t10-,18-,19-,20-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)C(=CC(=O)[C@@]34O[C@@]23C(=O)C2O[C@@H](C)CC=2C4=O)C(C)=C(C)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dracocephalum moldavica (#39296)
Magnoliopsida (#3398)
Abietane diterpenoids from Dracocephalum moldavica L. and their anti-inflammatory activities in vitro,
Phytochemistry, 2021
Pubmed ID: 33550196

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 320.87
Topological Polar Surface Area 75.04
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 3.21
Molar Refractivity 89.09

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Created at
9th Feb 2021
Updated at
9th Feb 2021