Structure Database (LMSD)

Common Name
Dracocephalumoid C
Systematic Name
(10S,16S)-11,14,16-trihydroxy-12-methoxy-17(15-16),18(4-3)-diabeo-abieta-3,5,8,11,13-pentaen-7-one
Synonyms
LM ID
LMPR0104050023
Status
Active
Exact Mass
Calculate m/z
358.178025
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)
ZLPQILOYTRHDCY-MQJDWESPSA-N
InChi (Click to copy)
InChI=1S/C21H26O5/c1-10-6-7-21(4)14(12(10)3)9-15(23)16-17(21)19(25)20(26-5)13(18(16)24)8-11(2)22/h9,11,22,24-25H,6-8H2,1-5H3/t11-,21-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)C(=CC(=O)C3=C2C(O)=C(OC)C(C[C@@H](O)C)=C3O)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 26
Rings 3
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 351.99
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.83
Molar Refractivity 99.59

Admin

Created at
9th Feb 2021
Updated at
20th Oct 2021