Structure Database (LMSD)

Common Name
Wikstrocin B
Systematic Name
12-O-benzoyl-13-O-octanoyl-6β-hydroxy-6,7-dihydrophorbol-7-ene
Synonyms
LM ID
LMPR0104330006
Status
Active
Exact Mass
Calculate m/z
610.314185
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)
ZXDQDKMZRZAECO-FVCLZUETSA-N
InChi (Click to copy)
InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(31(35,4)5)24-18-32(40,20-36)19-33(41)25(17-21(2)28(33)38)34(24,42)22(3)29(35)43-30(39)23-14-11-10-12-15-23/h10-12,14-15,17-18,22,25,27,29,36,40-42H,6-9,13,16,19-20H2,1-5H3/t22-,25-,27-,29-,32-,33-,34-,35-/m1/s1
SMILES (Click to copy)
C1[C@](O)(CO)C[C@]2(O)C(C(C)=C[C@@]2([H])[C@@]2(O)[C@@H]([C@@H](OC(=O)C3=CC=CC=C3)[C@@]3(OC(CCCCCCC)=O)C(C)(C)[C@@]3([H])C2=1)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 44
Rings 5
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 599.35
Topological Polar Surface Area 150.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 5.54
Molar Refractivity 164.22

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