Structure Database (LMSD)

O H O O O
Systematic Name
16-hydroxy-18-acetoxykolavenic acid lactone
Synonyms
LM ID
LMPR0104040013
Formula
Exact Mass
Calculate m/z
360.23006
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
QUJHCTSOJZCQJR-VVBCARDSSA-N
InChi (Click to copy)
InChI=1S/C22H32O4/c1-15-8-10-22(4)18(14-25-16(2)23)6-5-7-19(22)21(15,3)11-9-17-12-20(24)26-13-17/h6,12,15,19H,5,7-11,13-14H2,1-4H3/t15-,19-,21+,22+/m1/s1
SMILES (Click to copy)
[C@]12([H])[C@@](C)(CC[C@@H](C)[C@]1(C)CCC1COC(=O)C=1)C(COC(C)=O)=CCC2

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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 376.68
Topological Polar Surface Area 54.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 5.16
Molar Refractivity 101.31

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