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
Formula
C35H46O9
Exact Mass
Calculate m/z
610.314185
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Tigliane and ingenane diterpenoids [PR010433]

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

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

Other Databases

PubChem CID
162647004

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

Admin

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