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
Formula
C21H26O5
Exact Mass
Calculate m/z
358.178025
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)
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

Other Databases

PubChem CID
171120112

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