Structure Database (LMSD)
Common Name
3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3-(14-hydroxy-myristate
Systematic Name
3β,5β,10β,14β-tetrahydroxy-19-norbufa-20,22-dienolide-3β-yl-14-hydroxy-tetradecanoate
Synonyms
- 3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3-(14-hydroxytetradecanoic acid) ester
No other lipid differing only in stereochemistry/bond geometry found
3D model of 3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3-(14-hydroxy-myristate
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Bufo gargarizans
(#30331)
Amphibia
(#8292)
Structures and inhibitory activity against breast cancer cells of new bufadienolides from the eggs of toad Bufo bufo gargarizans†,
RSC Adv, 2016
RSC Adv, 2016
DOI:
10.1039/C6RA18676A
String Representations
InChiKey (Click to copy)
KDJIHPUDGTYLFZ-GNWVSPHUSA-N
InChi (Click to copy)
InChI=1S/C37H58O8/c1-34-20-17-31-30(36(34,42)23-19-29(34)27-14-15-32(39)44-26-27)18-21-35(41)25-28(16-22-37(31,35)43)45-33(40)13-11-9-7-5-3-2-4-6-8-10-12-24-38/h14-15,26,28-31,38,41-43H,2-13,16-25H2,1H3/t28-,29+,30+,31-,34+,35-,36-,37-/m0/s1
SMILES (Click to copy)
C1[C@]2(O)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](OC(CCCCCCCCCCCCCO)=O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
1
Rotatable Bonds
16
Van der Waals Molecular Volume
635.72
Topological Polar Surface Area
137.43
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
8.64
Molar Refractivity
174.22
Admin
Created at
27th Apr 2021
Updated at
27th Apr 2021