Structure Database (LMSD)

Common Name
Clerodermic acid
Systematic Name
(5S,8R,9S,10S)-cleroda-3,13-dien-16,15-olide-18-oic-acid
Synonyms
LM ID
LMPR0104040012
Formula
C20H28O4
Exact Mass
Calculate m/z
332.19876
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]
Colensane and clerodane diterpenoids [PR010404]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Salvia deserta (#342061)
Magnoliopsida (#3398)
Six undescribed clerodane diterpenoids and five known analogues were isolated from Salvia deserta. Moderate immunosuppressive activity was observed for several compounds Clerodane diterpenoids from the Uygur medicine Salvia deserta with immunosuppressive activity,
Phytochemistry, 2023
Pubmed ID: 37579813

String Representations

InChiKey (Click to copy)
FEOFLRVZBOQGQA-MPRPZVOOSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16-,19+,20+/m1/s1
SMILES (Click to copy)
[C@]12([H])[C@@](C)(CC[C@@H](C)[C@]1(C)CCC1COC(=O)C=1)C(C(O)=O)=CCC2

Other Databases

PubChem CID
16745295

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 342.08
Topological Polar Surface Area 65.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.40
Molar Refractivity 91.82

Admin

Created at
17th Aug 2023
Updated at
17th Aug 2023