Structure Database (LMSD)
Systematic Name
(2R,5R,8R,9S,10R)-2β-hydroxy-cleroda-3,13-dien-16,15-olide-18-oic acid
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
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
Phytochemistry, 2023
Pubmed ID:
37579813
String Representations
InChiKey (Click to copy)
IVBXOAXVGAFCGB-DSPNZHBSSA-N
InChi (Click to copy)
InChI=1S/C20H28O5/c1-12-4-6-20(3)15(18(23)24)9-14(21)10-16(20)19(12,2)7-5-13-8-17(22)25-11-13/h8-9,12,14,16,21H,4-7,10-11H2,1-3H3,(H,23,24)/t12-,14-,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)=C[C@@H](O)C2
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
3
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
350.87
Topological Polar Surface Area
85.90
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.66
Molar Refractivity
93.72
Admin
Created at
17th Aug 2023
Updated at
17th Aug 2023