NP-MRD: Showing NP-Card for MDN-0057 (NP0341939)

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Record Information

Version

2.0

Created at

2024-11-06 14:45:14 UTC

Updated at

2025-02-20 19:35:07 UTC

NP-MRD ID

NP0341939

Natural Product DOI

https://doi.org/10.57994/3429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MDN-0057

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02032314562D          

 29 30  0  0  1  0            999 V2000
   -0.6039   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.6039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  6  0  0  0
 10 11  3  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
  4 21  1  1  0  0  0
  4 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
M  CHG  4   7   1   8  -1  10   1  11  -1
M  END


  Mrv2104 02032314562D          

 29 30  0  0  1  0            999 V2000
   -0.6039   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.6039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  6  0  0  0
 10 11  3  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
  4 21  1  1  0  0  0
  4 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
M  CHG  4   7   1   8  -1  10   1  11  -1
M  END
> <DATABASE_ID>
NP0341939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@@H](O)CC[C@@H]1OC(=O)CO)[C@@](CC1=CC=C(OC)C=C1)([N+]#[C-])C(=C)[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O5/c1-14(22-2)21(23-3,12-15-5-8-17(27-4)9-6-15)18-11-16(25)7-10-19(18)28-20(26)13-24/h5-6,8-9,16,18-19,24-25H,1,7,10-13H2,4H3/t16-,18-,19-,21-/m0/s1

> <INCHI_KEY>
HHRNGRMJNDOALW-WBKMXMRLSA-N

> <FORMULA>
C21H24N2O5

> <MOLECULAR_WEIGHT>
384.432

> <EXACT_MASS>
384.168521881

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.95276285039648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S)-2-[(2R)-2,3-diisocyano-1-(4-methoxyphenyl)but-3-en-2-yl]-4-hydroxycyclohexyl 2-hydroxyacetate

> <JCHEM_LOGP>
-3.022857981751892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.151576762296672

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.122752830812395

> <JCHEM_PKA_STRONGEST_BASIC>
-2.698071339245015

> <JCHEM_POLAR_SURFACE_AREA>
84.71000000000001

> <JCHEM_REFRACTIVITY>
121.04639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S)-2-[(2R)-2,3-diisocyano-1-(4-methoxyphenyl)but-3-en-2-yl]-4-hydroxycyclohexyl 2-hydroxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-FEB-23         0                                  
HETATM    1  O   UNK     0      -1.127  -7.287   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.206  -6.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.770  -4.001   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C-1
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.540  -1.127   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C-1
HETATM   12  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       2.874  -3.437   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.541  -4.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.875  -4.207   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.208  -4.977   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.541  -6.517   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.540  -7.287   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21   22                                             
CONECT    5    4    6   10   12                                             
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   13                                                       
CONECT   21    4                                                            
CONECT   22    4   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   22   29                                                       
CONECT   29   28    2                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₅

Average Mass

384.4320 Da

Monoisotopic Mass

384.16852 Da

IUPAC Name

(1S,2R,4S)-2-[(2R)-2,3-diisocyano-1-(4-methoxyphenyl)but-3-en-2-yl]-4-hydroxycyclohexyl 2-hydroxyacetate

Traditional Name

(1S,2R,4S)-2-[(2R)-2,3-diisocyano-1-(4-methoxyphenyl)but-3-en-2-yl]-4-hydroxycyclohexyl 2-hydroxyacetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@@H](O)CC[C@@H]1OC(=O)CO)[C@@](CC1=CC=C(OC)C=C1)([N+]#[C-])C(=C)[N+]#[C-]

InChI Identifier

InChI=1S/C21H24N2O5/c1-14(22-2)21(23-3,12-15-5-8-17(27-4)9-6-15)18-11-16(25)7-10-19(18)28-20(26)13-24/h5-6,8-9,16,18-19,24-25H,1,7,10-13H2,4H3/t16-,18-,19-,21-/m0/s1

InChI Key

HHRNGRMJNDOALW-WBKMXMRLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	ignacio.perez-victoria@medinaandalucia.es	Not Available	Not Available	2024-11-06	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ophiosphaerella korrae		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	-3	ChemAxon
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.71 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.05 m³·mol⁻¹	ChemAxon
Polarizability	39.95 Å³	ChemAxon
Number of Rings	2	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for MDN-0057 (NP0341939)

MOL for NP0341939 (MDN-0057)

3D MOL for NP0341939 (MDN-0057)

3D SDF for NP0341939 (MDN-0057)

3D-SDF for NP0341939 (MDN-0057)

PDB for NP0341939 (MDN-0057)

3D PDB for NP0341939 (MDN-0057)

SMILES for NP0341939 (MDN-0057)

INCHI for NP0341939 (MDN-0057)

Structure for NP0341939 (MDN-0057)

3D Structure for NP0341939 (MDN-0057)