Structure Database (LMSD)

Common Name
Sebiferumnin L
Systematic Name
ent-2,15-dihydroxy-atis-1,16-ene-2,14-dione
Synonyms
LM ID
LMPR0104150011
Status
Active
Exact Mass
Calculate m/z
332.19876
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)
ZFHYMONQRAXFJF-XCBBIKKWSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-10-11-7-14-19(4)9-12(21)17(24)18(2,3)13(19)5-6-20(14,16(10)23)15(22)8-11/h11,13-14,16-17,23-24H,1,5-9H2,2-4H3/t11-,13-,14+,16+,17-,19-,20+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=O)C[C@@]2(C)[C@]3([H])C[C@@H]4CC(=O)[C@]3([C@@H](O)C4=C)CC[C@]2([H])[C@@]1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Triadica sebifera (#139772)
Magnoliopsida (#3398)
Two new ent-atisane diterpenes from Sapium sebiferum.,
J Asian Nat Prod Res, 2020
Pubmed ID: 31552756

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 328.56
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.85
Molar Refractivity 90.07

Admin

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