Structure Database (LMSD)
Common Name
Wikstrocin A
Systematic Name
12-O-benzoyl-13-O-octanoyl-7β-hydroxy-6,7-dihydrophorbol-5-ene
Synonyms
3D model of Wikstrocin A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
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
J Nat Prod, 2020
Pubmed ID:
33172265
String Representations
InChiKey (Click to copy)
PHUYHZVUYBGTQF-PUZDGFOXSA-N
InChi (Click to copy)
InChI=1S/C35H46O9/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(38)23(19-36)18-33(41)24(17-20(2)29(33)39)34(26,42)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,38,41-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1
SMILES (Click to copy)
[C@H]1(O)C(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])[C@@]21[H])C)=O
Other Databases
PubChem CID
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
5.39
Molar Refractivity
164.15
Admin
Created at
12th Nov 2020
Updated at
12th Nov 2020