Np mrd loader

Showing NP-Card for dihydroxyferuloyl-sinapoyl spermidine (NP0339732)

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Record Information
Version2.0
Created at2024-09-11 23:17:03 UTC
Updated at2024-09-11 23:17:03 UTC
NP-MRD IDNP0339732
Secondary Accession NumbersNone
Natural Product Identification
Common Namedihydroxyferuloyl-sinapoyl spermidine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339732 (dihydroxyferuloyl-sinapoyl spermidine)


  Mrv1533005141513002D          

 53 55  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 36 37  1  0  0  0  0
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 25 39  2  0  0  0  0
 20 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  4  0  0  0
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 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 44 53  2  0  0  0  0
M  END
Download

3D MOL for NP0339732 (dihydroxyferuloyl-sinapoyl spermidine)

Download
3D SDF for NP0339732 (dihydroxyferuloyl-sinapoyl spermidine)

  Mrv1533005141513002D          

 53 55  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  3 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 33 35  2  0  0  0  0
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 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 28 38  2  0  0  0  0
 25 39  2  0  0  0  0
 20 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
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 50 53  1  0  0  0  0
 44 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)C(=O)C=CC2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)

> <INCHI_KEY>
FDECXSCMWXHRNU-UHFFFAOYSA-N

> <FORMULA>
C38H45N3O12

> <MOLECULAR_WEIGHT>
735.787

> <EXACT_MASS>
735.300323901

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.36538069898292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[3-(3,4-dihydroxy-5-methoxyphenyl)-N-{4-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.0278557929999987

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.395199730887118

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.913504761634673

> <JCHEM_PKA_STRONGEST_BASIC>
0.21625596232271727

> <JCHEM_POLAR_SURFACE_AREA>
216.57999999999996

> <JCHEM_REFRACTIVITY>
200.4278

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[3-(3,4-dihydroxy-5-methoxyphenyl)-N-{4-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339732 (dihydroxyferuloyl-sinapoyl spermidine)
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PDB for NP0339732 (dihydroxyferuloyl-sinapoyl spermidine)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      20.005  -0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.341   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.674  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   28                                                       
CONECT   39   25                                                            
CONECT   40   20   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   44                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

Download
3D PDB for NP0339732 (dihydroxyferuloyl-sinapoyl spermidine)
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SMILES for NP0339732 (dihydroxyferuloyl-sinapoyl spermidine)
COC1=CC(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)C(=O)C=CC2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O
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INCHI for NP0339732 (dihydroxyferuloyl-sinapoyl spermidine)
InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)
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View in JSmol
SynonymsNot Available
Chemical FormulaC38H45N3O12
Average Mass735.7870 Da
Monoisotopic Mass735.30032 Da
IUPAC NameN-{3-[3-(3,4-dihydroxy-5-methoxyphenyl)-N-{4-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
Traditional NameN-{3-[3-(3,4-dihydroxy-5-methoxyphenyl)-N-{4-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CAS Registry NumberNot Available
SMILES
COC1=CC(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)C(=O)C=CC2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O
InChI Identifier
InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)
InChI KeyFDECXSCMWXHRNU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamic acids and derivatives  
Sub ClassHydroxycinnamic acids and derivatives  
Direct ParentHydroxycinnamic acids and derivatives  
Alternative Parents
Substituents
  • Hydroxycinnamic acid or derivatives
    • 

  • Methoxyphenol
    • 

  • Dimethoxybenzene
    • 

  • M-dimethoxybenzene
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Catechol
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.88ALOGPS
logP3.03ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)8.91ChemAxon
pKa (Strongest Basic)0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area216.58 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity200.43 m³·mol⁻¹ChemAxon
Polarizability79.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030827  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74960828  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available