Products for Research Use Only
RegisterLogin

Diselaginellin B

CAT: 0804-HY-N12601Size: 1 EachDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0804-HY-N12601Size:1 Each
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
Diselaginellin B (compound 2) is a natural product isolated from Selaginella Pulvinata, which exhibits anti-proliferative, apoptosis-inducing and antimetastatic activities against human carcinoma hepatocellular cells[1].
CAS Number
1835299-12-1
UNSPSC
12352005
Target
Apoptosis
Type
Natural Products
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/diselaginellin-b.html
Solubility
10 mM in DMSO
Smiles
OC1=CC=C(/C(C2=C(C#CC3=CC=C(OCC4=CC=C(C5=CC=C(O)C=C5)C(/C(C6=CC=C(O)C=C6)=C(C=C7)/C=CC7=O)=C4C#CC8=CC=C(O)C=C8)C=C3)C(CO)=CC=C2C9=CC=C(O)C=C9)=C(C=C%10)\C=CC%10=O)C=C1
Molecular Formula
C68H46O9
Molecular Weight
1007.09
References & Citations
[1]Cao Y, et al., Diselaginellin B, an Unusual Dimeric Molecule from Selaginella pulvinata, Inhibited Metastasis and Induced Apoptosis of SMMC-7721 Human Hepatocellular Carcinoma Cells. J Nat Prod. 2017 Dec 22;80 (12) :3151-3158.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Diselaginellin B
CAS Number1835299-12-1
PubChem CID145950910
IUPAC Name4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-[4-[[4-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-[(4-hydroxyphenyl)-(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]phenyl]methoxy]phenyl]ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
Molecular FormulaC68H46O9
Molecular Weight1007.1
XLogP13.3
Topological Polar Surface Area165
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count77
Formal Charge0
Complexity2310
SMILES
C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)OCC5=C(C(=C(C=C5)C6=CC=C(C=C6)O)C(=C7C=CC(=O)C=C7)C8=CC=C(C=C8)O)C#CC9=CC=C(C=C9)O)CO)C1=CC=C(C=C1)O
InChI
InChI=1S/C68H46O9/c69-41-51-19-39-61(45-7-23-54(71)24-8-45)67(65(47-11-27-56(73)28-12-47)48-13-29-57(74)30-14-48)63(51)37-5-44-3-35-60(36-4-44)77-42-52-20-40-62(46-9-25-55(72)26-10-46)68(64(52)38-6-43-1-21-53(70)22-2-43)66(49-15-31-58(75)32-16-49)50-17-33-59(76)34-18-50/h1-4,7-36,39-40,69-73,75H,41-42H2
InChIKey
PQNKLSMJFFOOTM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diselaginellin B
CAS: 1835299-12-1
CID: 145950910
Formula: C68H46O9
MW: 1007.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1007.1
XLogP313.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass1006.31418304
Monoisotopic Mass1006.31418304
Topological Polar Surface Area165 Ų
Heavy Atom Count77
Formal Charge0
Complexity2310
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
HY-W777997Nocardicin B
HY-W713570-01Nectandrin B
HY-W777995-01Clindamycin B
HY-W013935-01Bisphenol B
HY-N8507Tunicamycin B
HY-N7046-01Silybin B
HY-162836-01Rifamycin B
HY-N7637-01Tubuloside B
HY-N0800-01Protosappanin B
HY-N6672-01Caulophylline B

Popular Products