Np mrd loader

Showing NP-Card for Citrusin II (NP0049194)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:08:36 UTC
Updated at2022-03-17 21:08:36 UTC
NP-MRD IDNP0049194
Secondary Accession NumbersNone
Natural Product Identification
Common NameCitrusin II
Description Citrusin II is found in Citrus sinensis.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049194 (Citrusin II)


  Mrv1533004181500452D          

 52 57  0  0  0  0            999 V2000
    3.4096    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    2.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    1.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    3.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    3.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    4.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    5.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    6.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    6.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    6.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    7.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    7.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    7.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    7.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    8.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    9.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    9.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   10.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   10.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    9.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    9.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    6.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    6.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    7.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    5.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    6.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    7.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    2.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    3.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    1.9220    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 26 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
Download

3D MOL for NP0049194 (Citrusin II)

Download
3D SDF for NP0049194 (Citrusin II)

  Mrv1533004181500452D          

 52 57  0  0  0  0            999 V2000
    3.4096    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    2.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    1.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    3.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    3.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    4.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    5.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    6.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    6.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    6.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    7.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118    7.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    7.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    7.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    8.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    8.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    9.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    9.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   10.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   10.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   10.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    9.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    9.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    6.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    6.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    7.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    5.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    6.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    8.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    8.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    7.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    2.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    3.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    1.9220    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 26 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)

> <INCHI_KEY>
QRRCCRJORDBZGC-UHFFFAOYSA-N

> <FORMULA>
C37H44N8O7

> <MOLECULAR_WEIGHT>
712.808

> <EXACT_MASS>
712.333295789

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.1483459357149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-benzyl-18-[(1H-indol-3-yl)methyl]-3-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
-0.9364155823333349

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.067694985547691

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677872533955833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6779790625282325

> <JCHEM_POLAR_SURFACE_AREA>
201.91

> <JCHEM_REFRACTIVITY>
187.7967

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-benzyl-18-(1H-indol-3-ylmethyl)-3-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049194 (Citrusin II)
Download
PDB for NP0049194 (Citrusin II)
HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       6.365   2.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.215   4.190   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.468   5.086   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.759   4.247   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.679   2.709   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.131   4.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.569   4.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.538   5.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.565   6.469   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.212   6.484   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.673   6.971   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.084   6.356   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.982   8.480   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.829   9.502   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.360  10.948   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.877  11.211   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.373  12.130   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.855  11.866   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.055  13.182   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.795  14.533   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.516  13.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.716  14.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.456  15.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.983  16.010   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.270  17.523   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.919  18.262   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.565  19.761   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.090  20.204   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.969  19.148   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.323  17.649   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.798  17.207   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.776  11.797   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.249  11.992   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.654  13.412   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.316  10.767   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.788  10.962   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.193  12.382   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.334  12.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.929  13.998   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.004  15.223   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.531  15.028   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.126  13.608   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       3.910   9.346   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.805   8.273   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.324   8.694   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.182   6.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.324   5.501   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.275   4.290   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.307   4.955   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.663   6.360   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       4.813   4.827   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.898   3.588   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   26                                                  
CONECT   32   21   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   35   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46   51                                                  
CONECT   51   50    2   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

Download
3D PDB for NP0049194 (Citrusin II)
Download
SMILES for NP0049194 (Citrusin II)
CC1NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O
Download
INCHI for NP0049194 (Citrusin II)
InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC37H44N8O7
Average Mass712.8080 Da
Monoisotopic Mass712.33330 Da
IUPAC Name21-benzyl-18-[(1H-indol-3-yl)methyl]-3-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone
Traditional Name21-benzyl-18-(1H-indol-3-ylmethyl)-3-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone
CAS Registry Number139626-29-2
SMILES
CC1NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O
InChI Identifier
InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)
InChI KeyQRRCCRJORDBZGC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus sinensisLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Cyclic alpha peptide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • 3-alkylindole
    • 

  • Indole
    • 

  • Indole or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Substituted pyrrole
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.36ALOGPS
logP-0.94ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity187.8 m³·mol⁻¹ChemAxon
Polarizability72.15 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018075  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available