Structure Database (LMSD)

Common Name
Wikstrocin C
Systematic Name
12-O-hexanoyl-13-O-octanoyl-7-oxo-6,7-dihydrophorbol-5-ene
Synonyms
LM ID
LMPR0104330007
Status
Active
Exact Mass
Calculate m/z
602.345485
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)
QZJJFBPXTYFVSV-BTHXHEGYSA-N
InChi (Click to copy)
InChI=1S/C34H50O9/c1-7-9-11-12-14-16-25(37)43-34-28(31(34,5)6)26-27(38)22(19-35)18-32(40)23(17-20(3)29(32)39)33(26,41)21(4)30(34)42-24(36)15-13-10-8-2/h17-18,21,23,26,28,30,35,40-41H,7-16,19H2,1-6H3/t21-,23-,26+,28-,30-,32-,33+,34-/m1/s1
SMILES (Click to copy)
C1(=O)C(CO)=C[C@]2(O)C(C(C)=C[C@@]2([H])[C@@]2(O)[C@@H]([C@@H](OC(CCCCC)=O)[C@@]3(OC(CCCCCCC)=O)C(C)(C)[C@@]3([H])[C@@]21[H])C)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Wikstroemia scytophylla (#2778427)
Magnoliopsida (#3398)
Anti-HIV Tigliane Diterpenoids from Wikstroemia scytophylla.,
J Nat Prod, 2020
Pubmed ID: 33172265

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 610.59
Topological Polar Surface Area 147.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 5.58
Molar Refractivity 161.01

Admin

Created at
12th Nov 2020
Updated at
12th Nov 2020