Basic information

CPKB ID	CP00040
IUPAC Name	(3R,10R,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Source	Alternaria brassicae [Division : Plants and Fungi] Taxonomy :29911 (Fungi-Ascomycota-Pleosporales-Dothideomycetes-Pleosporaceae Alternaria) Wikipedia: Alternaria brassicae Ophiosphaerella herpotricha [Division : Plants and Fungi] Taxonomy :33175 (Fungi-Ascomycota-Pleosporales-Dothideomycetes-Phaeosphaeriaceae Ophiosphaerella) Wikipedia: Ophiosphaerella herpotricha PubChem
Information	CID 73444 is a natural product found in Alternaria brassicae, Ophiosphaerella herpotricha, and other organisms with data available. PubChem\|73444

Legend

Structure

Molecular Formula	C30H51N5O7
Molecular Weight	593.378849 g/mol
SMILES RUN SEA Predictions	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O PubChem\|73444
InChI	InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t19-,20+,21-,22+,24-,25-/m0/s1
InChIKey	GNBHVMBELHWUIF-HBYUWMHMNA-N

2D Structure PubChem\|73444
3D Structure PubChem\|73444

Sequence

IUPAC Condensed	cyclo[D-N(Me)Ala-bAla-D-OLeu-Pro-Ile-N(Me)Val] PubChem\|73444
Amino acid chain	D-N(Me)Ala(1)--bAla--D-OLeu--Pro--Ile--N(Me)Val(1) CyclicPepedia\|PP
Graph representation	D-N(Me)Ala,bAla,D-OLeu,Pro,Ile,N(Me)Val @0,5 CyclicPepedia\|PP
One letter code from Structure	PIVA CyclicPepedia\|Struct2seq
Amino acid chain from Structure	Ac-Pro(1)--Ile--NMe-Val--4Me-Hva(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.
svg Image PubChem\|73444

Chemical and Physical Properties

CyclicPepedia|Struc2Seq + PP

Structure Properties

Property Name	Property Value
Exact Mass	593.378849
Number of Rings	2.0
Complexity	0.904761905
XlogP3 AA	1.316
Heavy Atom Count	42.0
Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	5.0

Property Name	Property Value
Formal Charge	0.0
Refractivity	156.7104
Rule_of_Five	0.0
Number of Atoms	42.0
Topological Polar Surface Area	145.43
Refractivity	156.7104
Veber Rule	0.0
Ghose Filter	0.0

Property Name	Property Value
RDKit Fingerprint	01100001000010000100100001111001010000000011110000110010100101110001100111101100100000000010110011000111000101011101001001110000010000100011110000011101100110010100001010110110010111000111100100000100001011001000100101001010000111100100011111000010011101101011000100001100000010001001001100000111011010010110101111000011110100010000001011010000100000100011001001001000000010000000011000100011000101000010000110001100001010000000100100111001101111100000000100000010011110001000010000001010000110010100100000100100110101000000011010010101100100000001100010000100001001011101010111101001010010110100111000100001001010011010010100001101000100101000000111100111010000000110001000100001000101000100011100101010100101100000000100110011001000010101000000010010001100101010001110010000001001111001001010001000001000001000000000110001110001000000110010000110001000011011000000000001000100000000111000011011000100100000111001000111011010011111000001011111100000001000011001010010011000010011011000010001010100000010010010010000001100000011000100010011110000100011010001110000001111100001010000001001110010001001001001010010000000100000000110001001010100000100001001101000101110100110101101010001011000011111100101100000110001000100000110100000011101010010011111000011100100001010001000010000100010100001010001101001010111100001000001101101100010010001110100000001010101110111010000110010100100000010011100000111011001011110000000100001100011000000010010001010001000011011101100000100010011100001100000011011011100000000100100101110000001100000001000010100001000100000010010100000101100100011001101101111100010000001000001000011111000001010111000100110000000010000010000001101000010000100000010010001000001010000011100000100100000000011010111000000100000100011101010010001010011010100101010000000100000010011000010001001111101000100000011010000011010110110010001000110100000000000100000100000010100001101101100101101101101001010010000010101001010000111010111000010110011111010000001000001001001100010100101001000100100010010000111101011100100101110010001010011
Morgan Fingerprint	0100110000100000000100000000000001000010001000000000000000000000000000000000000010000000001000000000000000000100000000100100000000000000000000000000000000000000100000100000000000000000000000000000000001000000000000000001000000000001000000000000000000000100000000000000010000000000000101001000001000000100010000000010000000000001000000010000100000000000000010000000000000100000000000000000000000000000000000000000000000000000000000000000000000000010000000001000000000000000000010000010000000001000000000000001000000000000100000000000000000000000000000001000000000000000000010000001000000000000000000000000000000000000000000000000000000100000000000000010000010000000000001000000000000001000000000100000000000000000001000000000000000000000000000000000001000000000000000000000000000000000100000000000000000010000000000000000000100000000000000000010001000000000000000000000000000000010000000000000000000000000000000000000000000000010000000010000000000000000000000000000000010100000000000000000000000000000000000000000000000010000
MACCS Keys	00000000000000000000000000000000000000000000000000000000010000000000000010110001001101000011110111001000110010110011011011110001110110001110111100111111111111111100110

Sequence Properties

Property Name	Property Value
Boman Index	-2.6925
Instability	-13.725
Charge	-0.00201570060725275
Aliphatic Index	195.0

Manufacturers

Manufacturers Name	Value
CreativePeptides	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Bayer healthcare pharmaceuticals	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Upsher smith laboratories	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Merck	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]

Manufacturers Name	Value
Apotex	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Baxter Healthcare Corp	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Pharmasources	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Novartis	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
AstraZeneca	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]

Forecasting tools

Forecasting tools	Value
Structure to Sequence	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
Structure Properties	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
Sequence to Structure	PIVA
Sequence Properties	PIVA
Expasy ProtParam Tool	PIVA
SEA	RUN SEA Predictions

Information Source

Property Name	Property ID
Patents	GNBHVMBELHWUIF-HBYUWMHMNA-N
pubchem	73444
Drugbank	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
DRAMP3	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Uniprot	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Cybase	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
CONOSERVER	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
BindingDB	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
CHEMBL	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
CTD	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Wikipedia	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
KEGG Compound/Drug	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
CHEBI	GNBHVMBELHWUIF-HBYUWMHMNA-N
EPA DSSTox	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
FDA Global Substance Registration System (GSRS)	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
DTP/NCI	Cyclo[D-N(Me)Ala-Bala-D-Oleu-Pro-Ile-N(Me)Val]
Chemspider	GNBHVMBELHWUIF-HBYUWMHMNA-N

Reference

Pubmed_ID

Title

DOI

Journal

4348082

Variability of the K+-Na+ discrimination of beauvericin in mitochondrial membranes

10.1007/BF01516080.

J Bioenerg

Variability of the K+-Na+ discrimination of beauvericin in mitochondrial membranes

Abstract

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