Structure Database (LMSD)

O O HO O O O O
Common Name
Uvaricin
Systematic Name
Synonyms
LM ID
LMPK03000013
Formula
C39H68O7
Exact Mass
Calculate m/z
648.496505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

String Representations

InChiKey (Click to copy)
JQOYPOSGHDJFLI-NRKBUBGYSA-N
InChi (Click to copy)
InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33?,34?,35?,36?,37?,38?/m0/s1
SMILES (Click to copy)
C1C(C2OC(C(O)CCCCCCCCCCCCC3C(=O)O[C@@H](C)C=3)CC2)OC(C(OC(C)=O)CCCCCCCCCC)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Uvaria acuminata (#672960)
Magnoliopsida (#3398)
Desacetyluvaricin from Uvaria accuminata, configuration of uvaricin at C-36.,
J Nat Prod, 1985
Pubmed ID: 3840199
Uvaria acuminata (#672960)
Magnoliopsida (#3398)
Uvaretin, a new antitumor agent from Uvaria acuminata (Annonaceae).,
J Org Chem, 1976
Pubmed ID: 1262991

Other Databases

PubChem CID
118701189

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 3
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 699.79
Topological Polar Surface Area 97.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 11.46
Molar Refractivity 187.20

Admin

Created at
6th Jun 2020
Updated at
6th Jun 2020