NP-MRD: Showing NP-Card for Alboinone (NP0069546)

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Record Information

Version

2.0

Created at

2022-04-28 14:54:30 UTC

Updated at

2022-04-28 14:54:30 UTC

NP-MRD ID

NP0069546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alboinone

Description

Alboinon belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Alboinone is found in Dendrodoa grossularia. Based on a literature review very few articles have been published on Alboinon.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.1392   -0.0886   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.2615   -0.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.6225    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.6585    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -0.4439    0.1563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -1.2895    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -1.0357    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -1.7954    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -1.1984    0.6902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.0427    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    0.9157   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    2.0102   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    2.1037   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    1.1486   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    0.0453   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -2.3687    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -2.6196    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -3.6692    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157   -1.7766    0.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.3485   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -1.1912   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    0.2340   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    1.9641    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    1.7233    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    2.2932   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -2.7291    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609   -1.5654    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554    0.8052   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    2.7735   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797    2.9667   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    1.2566   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4 19  2  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16  6  1  0
  6  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5  4  1  0
 15  7  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
M  END


  Mrv1652304282216542D          

 19 21  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C1=NC(=O)OC(=N1)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O2/c1-17(2)12-15-11(19-13(18)16-12)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,1-2H3

> <INCHI_KEY>
FEEXVFKEKVBIFH-UHFFFAOYSA-N

> <FORMULA>
C13H12N4O2

> <MOLECULAR_WEIGHT>
256.265

> <EXACT_MASS>
256.096025642

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.193118598254618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-6-(1H-indol-3-yl)-2H-1,3,5-oxadiazin-2-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.7649993976666671

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.482935094339517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411570557515583

> <JCHEM_POLAR_SURFACE_AREA>
70.05

> <JCHEM_REFRACTIVITY>
69.9639

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethylamino)-6-(1H-indol-3-yl)-1,3,5-oxadiazin-2-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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.680  -1.012   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.698  -2.797   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.143  -0.188   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.235  -3.621   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.741  -3.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.759  -5.086   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10                                                       
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂N₄O₂

Average Mass

256.2650 Da

Monoisotopic Mass

256.09603 Da

IUPAC Name

4-(dimethylamino)-6-(1H-indol-3-yl)-2H-1,3,5-oxadiazin-2-one

Traditional Name

4-(dimethylamino)-6-(1H-indol-3-yl)-1,3,5-oxadiazin-2-one

CAS Registry Number

Not Available

SMILES

CN(C)C1=NC(=O)OC(=N1)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C13H12N4O2/c1-17(2)12-15-11(19-13(18)16-12)9-7-14-10-6-4-3-5-8(9)10/h3-7,14H,1-2H3

InChI Key

FEEXVFKEKVBIFH-UHFFFAOYSA-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
Dendrodoa grossularia	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Dialkylarylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Oxacycle
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.81	ALOGPS
logP	1.76	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.96 m³·mol⁻¹	ChemAxon
Polarizability	26.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00027828

Chemspider ID

10232700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21601918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Alboinone (NP0069546)

MOL for NP0069546 (Alboinone)

3D MOL for NP0069546 (Alboinone)

3D SDF for NP0069546 (Alboinone)

3D-SDF for NP0069546 (Alboinone)

PDB for NP0069546 (Alboinone)

3D PDB for NP0069546 (Alboinone)

SMILES for NP0069546 (Alboinone)

INCHI for NP0069546 (Alboinone)

Structure for NP0069546 (Alboinone)

3D Structure for NP0069546 (Alboinone)