NP-MRD: Showing NP-Card for ({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid (NP0148758)

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Record Information

Version

2.0

Created at

2022-09-02 04:33:13 UTC

Updated at

2022-09-02 04:33:14 UTC

NP-MRD ID

NP0148758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid

Description

2-({1-Hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. ({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid is found in Chondromyces crocatus. 2-({1-Hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522262D          

 38 38  0  0  0  0            999 V2000
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -7.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059  -10.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309  -10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434  -11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684  -11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309  -12.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END

     RDKit          3D

 78 78  0  0  0  0  0  0  0  0999 V2000
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    5.3372    0.0160   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055   -0.7037   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9421    2.5288    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7229    1.9061    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1768   -1.7716    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -3.2298   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7136   -0.8840   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
M  END


  Mrv1533004191522262D          

 38 38  0  0  0  0            999 V2000
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2684  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059  -10.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309  -10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434  -11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684  -11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309  -12.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C=CC1=CC=CC=C1)C(C)C(OC)C(C)C=CC(C)=CC(=O)NC=CCC=CC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40N2O6/c1-22(20-28(34)31-19-11-7-10-14-27(33)32-21-29(35)36)15-16-23(2)30(38-5)24(3)26(37-4)18-17-25-12-8-6-9-13-25/h6,8-20,23-24,26,30H,7,21H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)

> <INCHI_KEY>
KSYRCWWRVVIIEX-UHFFFAOYSA-N

> <FORMULA>
C30H40N2O6

> <MOLECULAR_WEIGHT>
524.658

> <EXACT_MASS>
524.288637016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.36166317105725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamido)hexa-2,5-dienamido]acetic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.866426657999999

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.239976888885675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9351031766962974

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5020675991277578

> <JCHEM_POLAR_SURFACE_AREA>
113.96

> <JCHEM_REFRACTIVITY>
153.36470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamido)hexa-2,5-dienamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.771  -4.056   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.771  -6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -8.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.771  -9.391   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.771 -12.058   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -13.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461 -13.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.691 -12.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.461 -10.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.311  -6.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081  -8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.311  -4.056   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.081  -2.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.621  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.391  -4.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.391  -6.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.621  -8.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.391  -9.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.621 -10.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.391 -12.058   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.931 -12.058   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       8.621 -13.392   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.391 -14.726   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.621 -16.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.391 -17.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.931 -17.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.701 -18.727   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.241 -18.727   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.011 -17.393   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      14.011 -20.060   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      15.551 -20.060   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.321 -21.394   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.861 -21.394   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.551 -22.728   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.931  -9.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   21                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

View in JSmol

Synonyms

Value	Source
2-({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetate	Generator

Chemical Formula

C₃₀H₄₀N₂O₆

Average Mass

524.6580 Da

Monoisotopic Mass

524.28864 Da

IUPAC Name

2-[6-(7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamido)hexa-2,5-dienamido]acetic acid

Traditional Name

[6-(7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienamido)hexa-2,5-dienamido]acetic acid

CAS Registry Number

Not Available

SMILES

COC(C=CC1=CC=CC=C1)C(C)C(OC)C(C)C=CC(C)=CC(=O)NC=CCC=CC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C30H40N2O6/c1-22(20-28(34)31-19-11-7-10-14-27(33)32-21-29(35)36)15-16-23(2)30(38-5)24(3)26(37-4)18-17-25-12-8-6-9-13-25/h6,8-20,23-24,26,30H,7,21H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)

InChI Key

KSYRCWWRVVIIEX-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Chondromyces crocatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Styrene
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.29	ALOGPS
logP	3.87	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-0.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.96 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	153.36 m³·mol⁻¹	ChemAxon
Polarizability	59.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

78412080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid (NP0148758)

MOL for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

3D MOL for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

3D SDF for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

3D-SDF for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

PDB for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

3D PDB for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

SMILES for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

INCHI for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

Structure for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)

3D Structure for NP0148758 (({1-hydroxy-6-[(1-hydroxy-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trien-1-ylidene)amino]hexa-2,5-dien-1-ylidene}amino)acetic acid)