Structure Database (LMSD)

Common Name
Shikokianin B
Systematic Name
6β,7β,13α-trihydroxy-1β,11β,15β-triacetoxy-7α,20-epoxy-ent-kaur-16-ene
Synonyms
LM ID
LMPR0104130010
Status
Active
Exact Mass
Calculate m/z
508.23085
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)
PJYAEGVKTVFANX-QAEXWNLHSA-N
InChi (Click to copy)
InChI=1S/C26H36O10/c1-12-21(36-15(4)29)25-10-23(12,31)9-16(34-13(2)27)18(25)24-11-33-26(25,32)20(30)19(24)22(5,6)8-7-17(24)35-14(3)28/h16-21,30-32H,1,7-11H2,2-6H3/t16-,17+,18-,19+,20-,21+,23-,24-,25-,26-/m0/s1
SMILES (Click to copy)
[C@@H]1(OC(=O)C)CCC(C)(C)[C@]2([H])[C@]31CO[C@](O)([C@]14C[C@](O)(C(=C)[C@H]1OC(=O)C)C[C@H](OC(C)=O)[C@@]34[H])[C@H]2O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Isodon serra (#199544)
Magnoliopsida (#3398)
Two new 7,20-epoxy-ent-kaurane diterpenoids from the aerial parts of Isodon serra.,
Nat Prod Res, 2020
Pubmed ID: 33131334

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 6
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 470.10
Topological Polar Surface Area 150.89
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 3.00
Molar Refractivity 125.32

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Created at
3rd Nov 2020
Updated at
3rd Nov 2020