Structure Database (LMSD)
Common Name
Benastatin C
Systematic Name
Synonyms
3D model of Benastatin C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QUNHGOCXEGJZAT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C29H28O5/c1-4-5-6-7-15-10-16-8-9-18-19(24(16)22(31)11-15)14-21-26(27(18)33)28(34)25-20(29(21,2)3)12-17(30)13-23(25)32/h8-14,30-33H,4-7H2,1-3H3
SMILES (Click to copy)
C12C3C(O)=CC(CCCCC)=CC=3C=CC=1C(O)=C1C(C(C)(C)C3=C(C(O)=CC(O)=C3)C1=O)=C2
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Streptomyces sp.
(#1931)
Actinomycetia
(#1760)
Benastatins A and B, new inhibitors of glutathione S-transferase, produced by Streptomyces sp. MI384-DF12. I. Taxonomy, production, isolation, physico-chemical properties and biological activities.,
J Antibiot (Tokyo), 1992
J Antibiot (Tokyo), 1992
Pubmed ID:
1429222
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
4
Rotatable Bonds
4
Van der Waals Molecular Volume
419.77
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
6.42
Molar Refractivity
133.34
Admin
Created at
23rd Jun 2022
Updated at
23rd Jun 2022