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
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Abietane diterpenoids [PR010405]

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

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

Other Databases

PubChem CID
171120114

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

Admin

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