Structure Database (LMSD)

Common Name
Stellerarin
Systematic Name
12-O-benzoylphorbol 13-decanoate
Synonyms
LM ID
LMPR0104330009
Status
Active
Exact Mass
Calculate m/z
622.35057
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)
KDQHHGQIEDEXPF-DQPUDTEZSA-N
InChi (Click to copy)
InChI=1S/C37H50O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h12-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-11,15,18,21-22H2,1-5H3/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1
SMILES (Click to copy)
C1=C(CO)C[C@]2(O)C(C(C)=C[C@@]2([H])[C@@]2(O)[C@@H]([C@@H](OC(C3=CC=CC=C3)=O)[C@@]3(OC(CCCCCCCCC)=O)C(C)(C)[C@@]3([H])[C@@]21[H])C)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stellera chamaejasme (#142738)
Magnoliopsida (#3398)
Isolation, structure determination, and anti-HIV evaluation of tigliane-type diterpenes and biflavonoid from Stellera chamaejasme.,
J Nat Prod, 2013
Pubmed ID: 23611151

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 625.16
Topological Polar Surface Area 130.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 6.92
Molar Refractivity 171.48

Admin

Created at
12th Nov 2020
Updated at
28th Jan 2021