NP-MRD: Showing NP-Card for 15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione (NP0219908)

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Record Information

Version

2.0

Created at

2022-09-05 21:03:19 UTC

Updated at

2022-09-05 21:03:19 UTC

NP-MRD ID

NP0219908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione

Description

15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione is found in Annona squamosa.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004261502232D          

 46 49  0  0  0  0            999 V2000
    2.7386    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.0824    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
    5.8408    7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536    7.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    8.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    6.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    6.7807    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 O   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
    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END


  Mrv1533004261502232D          

 46 49  0  0  0  0            999 V2000
    2.7386    0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.0824    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
    5.8408    7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536    7.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504    8.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    6.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824    6.7807    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 O   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
    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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  2  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H43N7O8/c1-18(2)26-31(46)38-13-7-10-22(38)29(44)32-15-24(40)34-21(17-39)28(43)35-20(14-19-8-4-3-5-9-19)27(42)33-16-25(41)37-12-6-11-23(37)30(45)36-26/h3-5,8-9,18,20-23,26,39H,6-7,10-17H2,1-2H3,(H,32,44)(H,33,42)(H,34,40)(H,35,43)(H,36,45)

> <INCHI_KEY>
MRKIEHJOWYDIFL-UHFFFAOYSA-N

> <FORMULA>
C31H43N7O8

> <MOLECULAR_WEIGHT>
641.726

> <EXACT_MASS>
641.317311373

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.83025553001397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-2.850918688333332

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914648228796363

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.467392352654363

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844394216156841

> <JCHEM_POLAR_SURFACE_AREA>
206.35

> <JCHEM_REFRACTIVITY>
162.63050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-benzyl-18-(hydroxymethyl)-3-isopropyl-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

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       5.112   1.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.365   2.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.767   2.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.215   4.190   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.468   5.086   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.759   4.247   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.679   2.709   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.131   4.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.569   4.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.538   5.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.565   6.469   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.212   6.484   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.673   6.971   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.084   6.356   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.982   8.480   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.829   9.502   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.360  10.948   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.877  11.211   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.373  12.130   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.903  13.576   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.420  13.839   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.950  15.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.467  15.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.455  14.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.924  12.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.407  12.657   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.855  11.866   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.055  13.182   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.795  14.533   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.516  13.147   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.716  14.463   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.456  15.814   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       5.776  11.797   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.249  11.992   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.654  13.412   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.316  10.767   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.910   9.346   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.805   8.273   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.324   8.694   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.182   6.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.324   5.501   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.275   4.290   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.307   4.955   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.663   6.360   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       4.813   4.827   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.898   3.588   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   19   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40   45                                                  
CONECT   45   44    4   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₃N₇O₈

Average Mass

641.7260 Da

Monoisotopic Mass

641.31731 Da

IUPAC Name

15-benzyl-18-(hydroxymethyl)-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone

Traditional Name

15-benzyl-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosane-2,5,11,14,17,20,23-heptone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C31H43N7O8/c1-18(2)26-31(46)38-13-7-10-22(38)29(44)32-15-24(40)34-21(17-39)28(43)35-20(14-19-8-4-3-5-9-19)27(42)33-16-25(41)37-12-6-11-23(37)30(45)36-26/h3-5,8-9,18,20-23,26,39H,6-7,10-17H2,1-2H3,(H,32,44)(H,33,42)(H,34,40)(H,35,43)(H,36,45)

InChI Key

MRKIEHJOWYDIFL-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
Annona squamosa	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-0.4	ALOGPS
logP	-2.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	162.63 m³·mol⁻¹	ChemAxon
Polarizability	64.83 Å³	ChemAxon
Number of Rings	4	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

FDB012179

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

73194485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione (NP0219908)

MOL for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D MOL for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D SDF for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D-SDF for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

PDB for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D PDB for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

SMILES for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

INCHI for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

Structure for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)

3D Structure for NP0219908 (15-benzyl-5,14,17,20,23-pentahydroxy-18-(hydroxymethyl)-3-isopropyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaene-2,11-dione)