NP-MRD: Showing NP-Card for Ormosianine M (NP0331881)

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Record Information

Version

1.0

Created at

2023-09-27 01:11:08 UTC

Updated at

2024-05-11 00:25:44 UTC

NP-MRD ID

NP0331881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ormosianine M

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09272301112D          

 25 28  0  0  1  0            999 V2000
    5.6259    3.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    2.0344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0549    2.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    1.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6259    1.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    2.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    2.6178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1646    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.6260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5031    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6819    1.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    2.0344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7763    2.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    3.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    3.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.7969    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@H](O)C(=O)N1C[C@@H]1C[C@H]2CN2CC[C@@H](C[C@@]12[H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4/c1-10(20)23-13-4-5-18-8-11-6-12(15(18)7-13)9-19-14(11)2-3-16(21)17(19)22/h11-16,21H,2-9H2,1H3/t11-,12-,13-,14+,15-,16+/m0/s1

> <INCHI_KEY>
PWWQFXXVUNONCC-WGGGBPLMSA-N

> <FORMULA>
C17H26N2O4

> <MOLECULAR_WEIGHT>
322.405

> <EXACT_MASS>
322.189257325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84057779541895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,9S,10R,13R)-13-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl acetate

> <JCHEM_LOGP>
-0.8863197373333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.168166435153305

> <JCHEM_PKA_STRONGEST_BASIC>
9.321809782197874

> <JCHEM_POLAR_SURFACE_AREA>
70.08000000000001

> <JCHEM_REFRACTIVITY>
83.6745

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,9S,10R,13R)-13-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl acetate

> <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      10.502   6.108   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.502   4.568   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.835   3.798   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.169   4.568   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.835   2.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.502   1.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.168   2.258   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      10.502   3.028   0.000  0.00  0.00           H+0
HETATM    9  N   UNK     0       9.168   3.798   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.079   4.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.539   4.886   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.774   3.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.079   1.169   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.539   1.169   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.450   2.258   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.450   3.798   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       6.873   3.208   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       4.116   4.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.783   3.798   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.449   4.568   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.449   6.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.115   6.878   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.783   6.878   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.783   2.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.116   1.488   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   13                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   11   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   15                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆N₂O₄

Average Mass

322.4050 Da

Monoisotopic Mass

322.18926 Da

IUPAC Name

(1S,2S,4S,9S,10R,13R)-13-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl acetate

Traditional Name

(1S,2S,4S,9S,10R,13R)-13-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@H](O)C(=O)N1C[C@@H]1C[C@H]2CN2CC[C@@H](C[C@@]12[H])OC(C)=O

InChI Identifier

InChI=1S/C17H26N2O4/c1-10(20)23-13-4-5-18-8-11-6-12(15(18)7-13)9-19-14(11)2-3-16(21)17(19)22/h11-16,21H,2-9H2,1H3/t11-,12-,13-,14+,15-,16+/m0/s1

InChI Key

PWWQFXXVUNONCC-WGGGBPLMSA-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
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	jinqiong@mail.kib.ac.cn	Not Available	Not Available	2023-09-27	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 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
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	-0.89	ChemAxon
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.08 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	83.67 m³·mol⁻¹	ChemAxon
Polarizability	33.84 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Not Available

Showing NP-Card for Ormosianine M (NP0331881)

MOL for NP0331881 (Ormosianine M)

3D MOL for NP0331881 (Ormosianine M)

3D SDF for NP0331881 (Ormosianine M)

3D-SDF for NP0331881 (Ormosianine M)

PDB for NP0331881 (Ormosianine M)

3D PDB for NP0331881 (Ormosianine M)

SMILES for NP0331881 (Ormosianine M)

INCHI for NP0331881 (Ormosianine M)

Structure for NP0331881 (Ormosianine M)

3D Structure for NP0331881 (Ormosianine M)