Structure Database (LMSD)

Common Name
Phyllane C
Systematic Name
Synonyms
LM ID
LMPR0104100005
Status
Active
Exact Mass
Calculate m/z
314.188195
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)
BVMUWDQYNICOIK-FPNZGKMQSA-N
InChi (Click to copy)
InChI=1S/C20H26O3/c1-6-13-12(2)14(21)11-16-19(5)9-8-17(22)18(3,4)15(19)7-10-20(13,16)23/h1,11,15,17,22-23H,7-10H2,2-5H3/t15?,17-,19-,20+/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C(C)(C)C2CC[C@]3(O)C(C#C)=C(C)C(=O)C=C3[C@]12C

References

Reference
A New Diterpenoid From the Leaves of Phyllanthus acidus
Nat Prod Res 2020
DOI: 10.1080/14786419.2020.1789980
PMID: 32643407

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phyllanthus acidus (#260718)
Magnoliopsida (#3398)
A new diterpenoid from the leaves of Phyllanthus acidus.,
Nat Prod Res, 2020
Pubmed ID: 32643407

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 330.65
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.35
Molar Refractivity 90.45

Admin

Created at
9th Jul 2020
Updated at
9th Jul 2020