NP-MRD: Showing NP-Card for Felipealbizine B (NP0069879)

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Record Information

Version

2.0

Created at

2022-04-28 15:11:40 UTC

Updated at

2022-04-28 15:11:40 UTC

NP-MRD ID

NP0069879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Felipealbizine B

Description

(8S)-8-[(3Z,6Z,9Z)-pentadeca-3,6,9-trien-1-yl]-1,5,9,13-tetraazacycloheptadec-5-en-6-ol belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle. Felipealbizine B is found in Albizia inopinata and Albizzia inopinata. Based on a literature review very few articles have been published on (8S)-8-[(3Z,6Z,9Z)-pentadeca-3,6,9-trien-1-yl]-1,5,9,13-tetraazacycloheptadec-5-en-6-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217112D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282217112D          

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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CC[C@H]1CC(=O)NCCCNCCCCNCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C28H52N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)32-25-18-23-30-21-16-15-20-29-22-17-24-31-27/h6-7,9-10,12-13,27,29-31H,2-5,8,11,14-26H2,1H3,(H,32,33)/b7-6-,10-9-,13-12-/t27-/m0/s1

> <INCHI_KEY>
IPZRQPPRXQDDGD-AYZXZEGQSA-N

> <FORMULA>
C28H52N4O

> <MOLECULAR_WEIGHT>
460.751

> <EXACT_MASS>
460.41411231

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.65224904625455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S)-8-[(3Z,6Z,9Z)-pentadeca-3,6,9-trien-1-yl]-1,5,9,13-tetraazacycloheptadecan-6-one

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.368486234333334

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.129859490227915

> <JCHEM_PKA_STRONGEST_BASIC>
10.444006475183851

> <JCHEM_POLAR_SURFACE_AREA>
65.19

> <JCHEM_REFRACTIVITY>
147.0225

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-8-[(3Z,6Z,9Z)-pentadeca-3,6,9-trien-1-yl]-1,5,9,13-tetraazacycloheptadecan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -9.263  14.486   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.232  13.342   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.002  12.008   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.508  12.328   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -13.337  12.320   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -14.670  14.630   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0     -17.338  14.630   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -17.338  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004  16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -13.337  16.940   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   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    1                                                       
CONECT   19    7   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   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₂N₄O

Average Mass

460.7510 Da

Monoisotopic Mass

460.41411 Da

IUPAC Name

(8S)-8-[(3Z,6Z,9Z)-pentadeca-3,6,9-trien-1-yl]-1,5,9,13-tetraazacycloheptadecan-6-one

Traditional Name

(8S)-8-[(3Z,6Z,9Z)-pentadeca-3,6,9-trien-1-yl]-1,5,9,13-tetraazacycloheptadecan-6-one

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/C\C=C/CC[C@H]1CC(=O)NCCCNCCCCNCCCN1

InChI Identifier

InChI=1S/C28H52N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)32-25-18-23-30-21-16-15-20-29-22-17-24-31-27/h6-7,9-10,12-13,27,29-31H,2-5,8,11,14-26H2,1H3,(H,32,33)/b7-6-,10-9-,13-12-/t27-/m0/s1

InChI Key

IPZRQPPRXQDDGD-AYZXZEGQSA-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
Albizia inopinata	Plant	KNApSAcK
Albizzia inopinata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Cyclic carboximidic acids

Alternative Parents

Substituents

Cyclic carboximidic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.91	ALOGPS
logP	4.37	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	10.44	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	65.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.02 m³·mol⁻¹	ChemAxon
Polarizability	57.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

163067954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Felipealbizine B (NP0069879)

MOL for NP0069879 (Felipealbizine B)

3D MOL for NP0069879 (Felipealbizine B)

3D SDF for NP0069879 (Felipealbizine B)

3D-SDF for NP0069879 (Felipealbizine B)

PDB for NP0069879 (Felipealbizine B)

3D PDB for NP0069879 (Felipealbizine B)

SMILES for NP0069879 (Felipealbizine B)

INCHI for NP0069879 (Felipealbizine B)

Structure for NP0069879 (Felipealbizine B)

3D Structure for NP0069879 (Felipealbizine B)