NP-MRD: Showing NP-Card for (−)-2-Oxy-10α-hydroxysophoridine (NP0331672)

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Record Information

Version

1.0

Created at

2023-06-04 16:00:17 UTC

Updated at

2024-04-19 09:48:26 UTC

NP-MRD ID

NP0331672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(−)-2-Oxy-10α-hydroxysophoridine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306042318002D          

 24 27  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 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
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  6  0  0  0
 17 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=O)N3[C@@H](O)CC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O3/c18-12-3-1-2-11-10-5-7-14(20)17-13(19)6-4-9(15(10)17)8-16(11)12/h9-11,14-15,20H,1-8H2/t9-,10-,11-,14+,15+/m1/s1

> <INCHI_KEY>
YYDDHJWOEVSCAO-UPYBOPHASA-N

> <FORMULA>
C15H22N2O3

> <MOLECULAR_WEIGHT>
278.352

> <EXACT_MASS>
278.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.689094860520136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,9R,14S,17S)-14-hydroxy-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane-6,12-dione

> <JCHEM_LOGP>
-0.4688982606666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.497931425425946

> <JCHEM_PKA_STRONGEST_BASIC>
-0.30212129867412674

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
72.2143

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,9R,14S,17S)-14-hydroxy-7,13-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane-6,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-23         0                                  
HETATM    1  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9   10                                             
CONECT    7    6    2    8                                                  
CONECT    8    7   20                                                       
CONECT    9    6                                                            
CONECT   10    6   11   12   22                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    8   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   16   10   23                                             
CONECT   23   22                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂N₂O₃

Average Mass

278.3520 Da

Monoisotopic Mass

278.16304 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=O)N3[C@@H](O)CC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H]

InChI Identifier

InChI=1S/C15H22N2O3/c18-12-3-1-2-11-10-5-7-14(20)17-13(19)6-4-9(15(10)17)8-16(11)12/h9-11,14-15,20H,1-8H2/t9-,10-,11-,14+,15+/m1/s1

InChI Key

YYDDHJWOEVSCAO-UPYBOPHASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	luoding225@hotmail.com	Not Available	Not Available	2023-06-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	luoding225@hotmail.com	Not Available	Not Available	2023-06-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	luoding225@hotmail.com	Not Available	Not Available	2023-06-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	luoding225@hotmail.com	Not Available	Not Available	2023-06-04	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	luoding225@hotmail.com	Not Available	Not Available	2023-06-04	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	luoding225@hotmail.com	Not Available	Not Available	2023-06-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132470802 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.622829803 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for (−)-2-Oxy-10α-hydroxysophoridine (NP0331672)

MOL for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

3D MOL for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

3D SDF for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

3D-SDF for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

PDB for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

3D PDB for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

SMILES for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

INCHI for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

Structure for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)

3D Structure for NP0331672 ((−)-2-Oxy-10α-hydroxysophoridine)