NP-MRD: Showing NP-Card for Ormosianine B (NP0331867)

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Record Information

Version

1.0

Created at

2023-09-27 00:01:33 UTC

Updated at

2024-05-11 00:24:57 UTC

NP-MRD ID

NP0331867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ormosianine B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09272300012D          

 15 16  0  0  1  0            999 V2000
   -0.3133   -0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7628    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.6736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2701    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCCN1C[C@@H]2C[C@@H](CNC2=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c1-2-3-4-13-7-9-5-8(11(13)15)6-12-10(9)14/h2,8-9H,1,3-7H2,(H,12,14)/t8-,9-/m0/s1

> <INCHI_KEY>
RFEDJMCRRJYDTN-IUCAKERBSA-N

> <FORMULA>
C11H16N2O2

> <MOLECULAR_WEIGHT>
208.261

> <EXACT_MASS>
208.121177763

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.168136290450267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S)-3-(but-3-en-1-yl)-3,7-diazabicyclo[3.3.1]nonane-2,6-dione

> <JCHEM_LOGP>
-0.31527592366666723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.525329475022783

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8426492257253895

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
56.56600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S)-3-(but-3-en-1-yl)-3,7-diazabicyclo[3.3.1]nonane-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-23         0                                  
HETATM    1  O   UNK     0      -0.585  -1.400   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.504  -0.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.927  -0.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.424   1.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.927   3.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.504   2.535   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.085   1.112   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.625   1.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.395  -0.222   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.935  -0.222   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.705  -1.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.350  -0.311   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.939   1.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.350   2.535   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.439   3.624   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆N₂O₂

Average Mass

208.2610 Da

Monoisotopic Mass

208.12118 Da

IUPAC Name

(1S,5S)-3-(but-3-en-1-yl)-3,7-diazabicyclo[3.3.1]nonane-2,6-dione

Traditional Name

(1S,5S)-3-(but-3-en-1-yl)-3,7-diazabicyclo[3.3.1]nonane-2,6-dione

CAS Registry Number

Not Available

SMILES

C=CCCN1C[C@@H]2C[C@@H](CNC2=O)C1=O

InChI Identifier

InChI=1S/C11H16N2O2/c1-2-3-4-13-7-9-5-8(11(13)15)6-12-10(9)14/h2,8-9H,1,3-7H2,(H,12,14)/t8-,9-/m0/s1

InChI Key

RFEDJMCRRJYDTN-IUCAKERBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
yunnanensis		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	-0.32	ChemAxon
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.57 m³·mol⁻¹	ChemAxon
Polarizability	22.17 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Not Available

Showing NP-Card for Ormosianine B (NP0331867)

MOL for NP0331867 (Ormosianine B)

3D MOL for NP0331867 (Ormosianine B)

3D SDF for NP0331867 (Ormosianine B)

3D-SDF for NP0331867 (Ormosianine B)

PDB for NP0331867 (Ormosianine B)

3D PDB for NP0331867 (Ormosianine B)

SMILES for NP0331867 (Ormosianine B)

INCHI for NP0331867 (Ormosianine B)

Structure for NP0331867 (Ormosianine B)

3D Structure for NP0331867 (Ormosianine B)