NP-MRD: Showing NP-Card for Noducyclamide A4 (NP0332611)

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Record Information

Version

2.0

Created at

2024-03-11 22:38:13 UTC

Updated at

2024-09-03 04:19:46 UTC

NP-MRD ID

NP0332611

Natural Product DOI

https://doi.org/10.57994/1871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Noducyclamide A4

Description

Noducyclamide A4 was first documented in 2024 (PMID: 38587271). Based on a literature review very few articles have been published on Noducyclamide A4.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01262300012D          

 32 31  0  0  0  0            999 V2000
   -2.5776    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END


  Mrv2104 01262300012D          

 32 31  0  0  0  0            999 V2000
   -2.5776    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC=CCCCCCCCC=CCCCCC=CC

> <INCHI_IDENTIFIER>
InChI=1S/C32H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,15,17,30,32H,4,6-14,16,18-29,31H2,1-2H3

> <INCHI_KEY>
OINJANQIVSBNFG-UHFFFAOYSA-N

> <FORMULA>
C32H60

> <MOLECULAR_WEIGHT>
444.832

> <EXACT_MASS>
444.469501932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.96889461439682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriaconta-2,8,17-triene

> <JCHEM_LOGP>
13.604158212666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
152.38400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dotriaconta-2,8,17-triene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-23         0                                  
HETATM    1  C   UNK     0      -4.812  17.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.478  18.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.144  17.242   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.810  18.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.523  17.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.857  18.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.191  17.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.524  18.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.858  17.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.192  18.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.525  17.242   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.525  15.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.859  14.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.859  13.392   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.193  12.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.193  11.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.526  10.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₃N₁₁O₁₃

Average Mass

1152.4460 Da

Monoisotopic Mass

1151.69543 Da

IUPAC Name

dotriaconta-2,8,17-triene

Traditional Name

dotriaconta-2,8,17-triene

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1

InChI Identifier

InChI=1S/C58H93N11O13/c1-10-11-12-13-14-16-37-28-47(73)62-40(22-23-46(59)72)57(81)69-31-39(71)29-45(69)58(82)68-24-15-17-44(68)54(78)64-43(27-36-18-20-38(70)21-19-36)52(76)63-42(26-33(4)5)53(77)66-50(35(8)9)56(80)67-49(34(6)7)55(79)65-41(25-32(2)3)51(75)60-30-48(74)61-37/h18-21,32-35,37,39-45,49-50,70-71H,10-17,22-31H2,1-9H3,(H2,59,72)(H,60,75)(H,61,74)(H,62,73)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)/t37-,39-,40+,41?,42-,43?,44+,45+,49-,50?/m1/s1

InChI Key

NWYPXVGEYZDCRN-WBCICHBTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-03-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nodularia sp. NIES-3585		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	13.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	152.38 m³·mol⁻¹	ChemAxon
Polarizability	64.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mehjabin JJ, Phan CS, Okino T: Noducyclamides A1-A4, B1, and B2 from the Cyanobacterium Nodularia sp. NIES-3585. J Nat Prod. 2024 Apr 26;87(4):984-993. doi: 10.1021/acs.jnatprod.3c01272. Epub 2024 Apr 8. [PubMed:38587271 ]
DOI: 10.1021/acs.jnatprod.3c01272

Showing NP-Card for Noducyclamide A4 (NP0332611)

MOL for NP0332611 (Noducyclamide A4)

3D MOL for NP0332611 (Noducyclamide A4)

3D SDF for NP0332611 (Noducyclamide A4)

3D-SDF for NP0332611 (Noducyclamide A4)

PDB for NP0332611 (Noducyclamide A4)

3D PDB for NP0332611 (Noducyclamide A4)

SMILES for NP0332611 (Noducyclamide A4)

INCHI for NP0332611 (Noducyclamide A4)

Structure for NP0332611 (Noducyclamide A4)

3D Structure for NP0332611 (Noducyclamide A4)