NP-MRD: Showing NP-Card for (+)-Batzelladine C (NP0083239)

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Record Information

Version

2.0

Created at

2022-04-29 04:16:59 UTC

Updated at

2022-04-29 04:16:59 UTC

NP-MRD ID

NP0083239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Batzelladine C

Description

Batzelladine C belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms. (+)-Batzelladine C is found in Batzella sp. (+)-Batzelladine C was first documented in 2004 (PMID: 15070310). Based on a literature review a small amount of articles have been published on Batzelladine C (PMID: 33911315) (PMID: 19907792).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206172D          

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M  END

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M  END


  Mrv1652304292206172D          

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    2.6268   -3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557   -3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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  2  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@H]1C[C@H]2CCC3=C([C@@H](CCCCC)N=C(N1)N23)C(=O)OCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C27H48N6O2/c1-3-5-7-8-10-13-20-19-21-15-16-23-24(25(34)35-18-12-11-17-30-26(28)29)22(14-9-6-4-2)32-27(31-20)33(21)23/h20-22H,3-19H2,1-2H3,(H,31,32)(H4,28,29,30)/t20-,21+,22+/m0/s1

> <INCHI_KEY>
JHUNDPSWNACCLC-BHDDXSALSA-N

> <FORMULA>
C27H48N6O2

> <MOLECULAR_WEIGHT>
488.721

> <EXACT_MASS>
488.38387481

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.5010409848374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamimidamidobutyl (1R,6R,10S)-10-heptyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,7-diene-5-carboxylate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.698271245333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.000141274913734

> <JCHEM_POLAR_SURFACE_AREA>
115.83

> <JCHEM_REFRACTIVITY>
152.878

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamimidamidobutyl (1R,6R,10S)-10-heptyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,7-diene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.902  -5.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.902  -3.964   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.431  -3.194   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.765  -3.964   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.765  -5.504   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.431  -6.274   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -3.550  -5.947   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.694  -4.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.374  -3.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.910  -2.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.283  -1.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.752  -1.688   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.159  -5.392   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.303  -4.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.768  -4.838   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.912  -3.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.377  -4.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.522  -3.253   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.986  -3.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.236  -3.194   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.236  -1.654   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.570  -3.964   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.903  -3.194   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.237  -3.964   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.571  -3.194   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.904  -3.964   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.238  -3.194   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      11.572  -3.964   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.905  -3.194   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      11.572  -5.504   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.236  -6.274   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.570  -5.504   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.903  -6.274   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.237  -5.504   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.571  -6.274   0.000  0.00  0.00           C+0
CONECT    1    2    6   31                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    3                                                       
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   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   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    1   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈N₆O₂

Average Mass

488.7210 Da

Monoisotopic Mass

488.38387 Da

IUPAC Name

4-carbamimidamidobutyl (1R,6R,10S)-10-heptyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,7-diene-5-carboxylate

Traditional Name

4-carbamimidamidobutyl (1R,6R,10S)-10-heptyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,7-diene-5-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H]1C[C@H]2CCC3=C([C@@H](CCCCC)N=C(N1)N23)C(=O)OCCCCNC(N)=N

InChI Identifier

InChI=1S/C27H48N6O2/c1-3-5-7-8-10-13-20-19-21-15-16-23-24(25(34)35-18-12-11-17-30-26(28)29)22(14-9-6-4-2)32-27(31-20)33(21)23/h20-22H,3-19H2,1-2H3,(H,31,32)(H4,28,29,30)/t20-,21+,22+/m0/s1

InChI Key

JHUNDPSWNACCLC-BHDDXSALSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Batzella sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Not Available

Direct Parent

Diazinanes

Alternative Parents

Substituents

1,3-diazinane
Pyrrolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Amino acid or derivatives
Tertiary amine
Carboxylic acid ester
Guanidine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidamide
Enamine
Monocarboxylic acid or derivatives
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.5	ALOGPS
logP	4.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	12	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	152.88 m³·mol⁻¹	ChemAxon
Polarizability	59.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028137

Chemspider ID

27025945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44552540

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Economou C, Romaire JP, Scott TZ, Parr BT, Herzon SB: A convergent approach to batzelladine alkaloids. Total syntheses of (+)-batzelladine E, (-)-dehydrobatzelladine C, and (+)-batzelladine K. Tetrahedron. 2018 Jun;74(26):3188-3197. doi: 10.1016/j.tet.2018.04.050. Epub 2018 Apr 18. [PubMed:33911315 ]
Butters M, Davies CD, Elliott MC, Hill-Cousins J, Kariuki BM, Ooi LL, Wood JL, Wordingham SV: Synthesis and stereochemical determination of batzelladine C methyl ester. Org Biomol Chem. 2009 Dec 7;7(23):5001-9. doi: 10.1039/b914744f. Epub 2009 Oct 13. [PubMed:19907792 ]
Collins SK, McDonald AI, Overman LE, Rhee YH: Enantioselective total synthesis of (-)-dehydrobatzelladine C. [structure: see text]. Org Lett. 2004 Apr 15;6(8):1253-5. doi: 10.1021/ol0498141. [PubMed:15070310 ]

Showing NP-Card for (+)-Batzelladine C (NP0083239)

MOL for NP0083239 ((+)-Batzelladine C)

3D MOL for NP0083239 ((+)-Batzelladine C)

3D SDF for NP0083239 ((+)-Batzelladine C)

3D-SDF for NP0083239 ((+)-Batzelladine C)

PDB for NP0083239 ((+)-Batzelladine C)

3D PDB for NP0083239 ((+)-Batzelladine C)

SMILES for NP0083239 ((+)-Batzelladine C)

INCHI for NP0083239 ((+)-Batzelladine C)

Structure for NP0083239 ((+)-Batzelladine C)

3D Structure for NP0083239 ((+)-Batzelladine C)