Peptide

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Beauverolide D

Basic information

CPKB ID CP04476
Family

Beauverolide   Norine  

Legend

Structure

Download structure
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similarity structure
Molecular Formula

C28H43N3O5
Molecular Weight 501.3202715 g/mol
SMILES

RUN SEA Predictions

 CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1  

Norine|NOR00313
InChI
InChI=1S/C18H27N3O4/c1-11(2)9-15(18(24)25)21-16(22)12(3)20-17(23)14(19)10-13-7-5-4-6-8-13/h4-8,11-12,14-15H,9-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t12-,14-,15-/m0/s1  
InChIKey
KTXDJLVXYNAWHD-VHVHSCEYNA-N
2D Structure
Norine|NOR00313

Sequence

Graph alignment
Local alignment
One letter code from Structure
FVV  

CyclicPepedia|Struct2seq
Amino acid chain from Structure
Phe(1)--Val--C8:0-Me(4)-OH(3)(1)  

CyclicPepedia|Struct2seq
Description of the conversion sequence The one letter code and Amino acid chain derived from the structural transformation may be inconsistent, with the Amino acid chain containing Essential Amino acid and the one letter code not.

Chemical and Physical Properties

CyclicPepedia|Struc2Seq + PP

Structure Properties

Property Name Property Value
Exact Mass 501.3202715
Number of Rings 2.0
Complexity 0.861111111
XlogP3 AA 3.1373
Heavy Atom Count 36.0
Hydrogen Bond Donor Count 3.0
Hydrogen Bond Acceptor Count 5.0
Rotatable Bond Count 8.0
Property Name Property Value
Formal Charge 0.0
Refractivity 138.8001
Rule_of_Five 0.0
Number of Atoms 36.0
Topological Polar Surface Area 113.6
Refractivity 138.8001
Veber Rule 1.0
Ghose Filter 0.0
Property Name Property Value
RDKit Fingerprint
01100010100010100100110011110000110000101111100000100110100101101110111110111100100110000010100001000101000001111111001001110010010001001001100000001110000010010100001100000110000110001111000111100010101101001000100101000010010001100101010100001110010101001111010110001000000000000001001000000010000000011110100111010110010100000010111011011110001001000001011000100011001000000000101001101011000100000110000110001100000010100000101100111011111100100000001000010010111010010010010000001010001100010101100000101100010001110110111110000001100011110101100000010110001101001100010010100001111010111100100000010000001010011010110100001111110100100100000011001100010001000110001010000001010101011000011100111010100111100000011000000010001001000001100110010010001111100010011110010000001001000001001010001000001100001000100000001001111010110000001011101110011000110001111100001001000100000110011001001001101101101010101101010110011100110110000001011100101000001001011000010010011000010111001000000001010100010110000000111101001111100010110110011111100000101110010000111100101101100001000001000001100110001001001001000010000010111100001011001001010000011100101001101000011010100000100111001001011010001010000001100000110100101101010011100000011101010111011011010001100101001110100000110000100000010011110000111001011011100001000001000111100001000011111010100010010110110011010000011010100101001010011100000101001001001110111011100101100010101010010001111000010011111011111101000111010010110000110000110111001100000000110110110111000001100000001100010000011110100100010001101000100100010101001101001101100010000001010010100001100000100000011000000001010000010010010101001101000011000100000010010000010000010001011110100100101101000001000110101000100000100011011010010101010011010111101010000100100001011010000000001011111101101100000000110010011110100111110010000010000000000000011011000000000100011101111100001100101101000111010010110101000010010111111111010011111011011011001011010001000001110110000101001100000110010000000111101101100010100001011000011011
Morgan Fingerprint
0100000000100000000000000000000001000000001000000000000000000000100000000001000010000000001000000000000000000000000100000000000000000100000000000000000000000000000000000000000100000000000000000000001000000000000000001000000000000001000000000000000000000100000000000000000000000000000100000000001000000100100000000010000000000000000000000000000000000100000010000000000000000000000000000000010000000000000000000100000000000000000000001001000000000000000000000010000000000000000000000010000000101000000000000000000000000001000000100000000000000000000000010000000001000000000000000000000000000001000000000000000000000000000000000000000000000000000000000010000010000000010001000000000000001000000000000000000000000000000000000000001000100000000100000000001000000000000000000000000000000000100000000010000000000000000010000000000000000000000000000000000001000000000000000000000000000000000000010000000000000000000000000000000000000010000000000000010000000000000001000000000000000000000000000000000000000000000000000000000000010000
MACCS Keys
00000000000000000000000000000000000000000000000000000010010000000000000000100001000000000110100101000100100010110011111011010001110110001100111100110111101111111111110

Sequence Properties

Property Name Property Value
Boman Index -3.68666666666666
Instability 6.66666666666666
Charge -0.00201570060725275
Aliphatic Index 193.333333333333

Manufacturers

Manufacturers Name Value
CreativePeptides
Bayer healthcare pharmaceuticals
Upsher smith laboratories
Merck
Manufacturers Name Value
Apotex
Baxter Healthcare Corp
Pharmasources
Novartis
AstraZeneca

Forecasting tools

Forecasting tools Value
Structure to Sequence
Structure Properties
Sequence to Structure
FVV
Sequence Properties
FVV
Expasy ProtParam Tool FVV
SEA RUN SEA Predictions

Information Source

Property Name Property ID
Patents KTXDJLVXYNAWHD-VHVHSCEYNA-N
pubchem KTXDJLVXYNAWHD-VHVHSCEYNA-N
Drugbank
DRAMP3
Uniprot
Cybase
NORINE NOR00313
CONOSERVER
BindingDB
CHEMBL
CTD
Wikipedia
KEGG Compound/Drug
CHEBI KTXDJLVXYNAWHD-VHVHSCEYNA-N
EPA DSSTox
FDA Global Substance Registration System (GSRS)
DTP/NCI
Chemspider KTXDJLVXYNAWHD-VHVHSCEYNA-N